3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanesulphonyl chloride (CED0184689)

Record Information

Version

1.0

Creation Date

2016-06-03 13:19:18 UTC

Update Date

2026-08-24 19:15:11 UTC

SynCED ID

CED0184689

Secondary Accession Numbers

CHEM045470

Identification

Common Name

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanesulphonyl chloride

Class

Small Molecule

Description

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanesulphonyl chloride belongs to the sulfonyl chlorides, a subclass of sulfonyl halides within the organic compounds. This organohalogen compound has the chemical formula C8H4ClF13O2S and an average molecular weight of 446.61 g/mol. The compound is found in or released from 14 recorded sources across several sectors. In the electrical and electronic equipment sector, it is associated with batteries, capacitors, cell phones, printed circuit boards, wires and cables, and one additional source. Within the textiles, leather and furnishings sector, it is found in carpets, rugs, and synthetic textiles. Other recorded sources include drinking water and water supply, food packaging in the food, food processing and cookware sector, medical devices in the healthcare, pharmaceuticals and veterinary products sector, and lubricants in the energy, oil and gas sector, as well as two more sectors. Recorded routes of exposure for this substance include inhalation, oral, and touch.

Contaminant Type

PFAS

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctane-1-sulphonyl chloride	Generator

Chemical Formula

C₈H₄ClF₁₃O₂S

Average Molecular Mass

446.610 g/mol

Monoisotopic Mass

445.941 g/mol

CAS Registry Number

27619-89-2

IUPAC Name

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonyl chloride

Traditional Name

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonyl chloride

SMILES

FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS(Cl)(=O)=O

InChI Identifier

InChI=1S/C8H4ClF13O2S/c9-25(23,24)2-1-3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)22/h1-2H2

InChI Key

NDBZVZPOTNLWLU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfonyl chlorides. Sulfonyl chlorides are compounds containing a sulfonyl (R-S(=O)2-R') functional group singly bonded to a chlorine atom.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Sulfonyl halides

Sub Class

Sulfonyl chlorides

Direct Parent

Sulfonyl chlorides

Alternative Parents

Substituents

Sulfonyl
Sulfonyl chloride
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organofluoride
Alkyl halide
Alkyl fluoride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.065 g/L	ALOGPS
logP	3.52	ALOGPS
logP	4.69	ChemAxon
logS	-3.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	53.47 m³·mol⁻¹	ChemAxon
Polarizability	23.72 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0310900000-d6291ea42782261b92cd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0009200000-ee290d03499e098a6081	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-1900000000-71b92e1c5a93fc77f0b6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-4960200000-0a329fd9b38e2aa9cc9c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-9000400000-aff062fe2774a5b7fdd3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-9002000000-d1d17aa6a171776a68b9	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
234.0 Log mg/kg [130:420]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000007	Pesticides?Pesticides are synthetic chemicals designed to prevent, destroy, or control pests that threaten crops and agricultural productivity.	Agriculture & land management	Not Available
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available
CEDs000120	Wires and cables?Wires and cables are integral components in the transmission of electrical power and signals.	Electrical & Electronic Equipment	Not Available
CEDs000121	Printed circuit boards?Printed circuit boards (PCBs) are essential components in the manufacturing of electronic devices, serving as the backbone for electrical connections and circuit pathways.	Electrical & Electronic Equipment	Not Available
CEDs000125	Batteries?Batteries are devices that store and release electrical energy through electrochemical reactions.	Electrical & Electronic Equipment	Not Available
CEDs000130	Semiconductors?Semiconductors are materials that possess electrical conductivity between that of conductors and insulators, making them essential for various electronic applications, including transistors, diodes, and integrated circuits.	Electrical & Electronic Equipment	Not Available
CEDs000138	Lubricants?Lubricants are synthetic or petroleum-derived substances used to reduce friction between surfaces in machinery and equipment, enhancing operational efficiency and longevity.	Energy, oil & gas	Not Available
CEDs000147	Food packaging?Food packaging often utilizes synthetic chemicals, such as plastics and coatings, to enhance durability, moisture resistance, and shelf life.	Food, food processing & cookware	Not Available
CEDs000174	Lubricants?Lubricants are synthetic or petroleum-based substances used to reduce friction and wear between moving parts in machinery and equipment.	Industrial manufacturing & chemical processing	Not Available
CEDs000234	Medical devices?Medical devices often incorporate synthetic chemicals in their manufacturing processes, which can contribute to contamination in healthcare settings.	Healthcare, pharmaceuticals & veterinary products	Not Available
CEDs000451	Carpets and Rugs?Carpets and rugs are commonly manufactured using synthetic fibers such as nylon, polyester, and polypropylene, which can be derived from petrochemical sources.	Textiles, leather & furnishings	Not Available
CEDs000454	Synthetic textiles?Synthetic textiles are materials derived from man-made fibers, such as polyester, nylon, and acrylic, which are produced through chemical processes involving petrochemicals.	Textiles, leather & furnishings	Not Available
CEDs000490		Personal care & cosmetics	Not Available
CEDs000492	Cell phones?Cell phones contain a variety of synthetic chemicals and materials, including plastics, metals, and glass, which can contribute to environmental contamination.	Electrical & Electronic Equipment	Not Available
CEDs000493	Capacitors?Capacitors are electronic components that store and release electrical energy, often using dielectric materials that can include synthetic chemicals.	Electrical & Electronic Equipment	Not Available

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Phosphoglycerate kinase	P00560	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.154 Applicability Domain 0.154 Low confidence Statistical Significance 0.0015 Supporting Reference Compounds 1 E-value 11.9109
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.15 Applicability Domain 0.214 Low confidence Statistical Significance 0.922 Supporting Reference Compounds 242 E-value 7177.93
Click to view 3D structure	General amino acid permease AGP1	P25376	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.149 Applicability Domain 0.172 Low confidence Statistical Significance 0.4756 Supporting Reference Compounds 12 E-value 3702.59
Click to view 3D structure	Sphingosine 1-phosphate receptor 4	O95977	Humans	Predicted (SEA)	Prediction Confidence Score 0.148 Applicability Domain 0.172 Low confidence Statistical Significance 0.9222 Supporting Reference Compounds 117 E-value 7179.64
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	Prediction Confidence Score 0.145 Applicability Domain 0.171 Low confidence Statistical Significance 0.9439 Supporting Reference Compounds 106 E-value 7348.34
Click to view 3D structure	Carbonic anhydrase 4	Q95323	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.142 Applicability Domain 0.2 Low confidence Statistical Significance 0.5895 Supporting Reference Compounds 64 E-value 4589.6
Click to view 3D structure	Nuclear receptor ROR-gamma	P51449	Humans	Predicted (SEA)	Prediction Confidence Score 0.141 Applicability Domain 0.155 Low confidence Statistical Significance 0.9349 Supporting Reference Compounds 102 E-value 7277.81
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.14 Applicability Domain 0.171 Low confidence Statistical Significance 0.9275 Supporting Reference Compounds 102 E-value 7220.83
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.139 Applicability Domain 0.167 Low confidence Statistical Significance 0.9751 Supporting Reference Compounds 226 E-value 7590.84
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	Prediction Confidence Score 0.139 Applicability Domain 0.167 Low confidence Statistical Significance 0.9752 Supporting Reference Compounds 227 E-value 7592.01
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.138 Applicability Domain 0.158 Low confidence Statistical Significance 0.985 Supporting Reference Compounds 372 E-value 7667.84
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.138 Applicability Domain 0.172 Low confidence Statistical Significance 0.9727 Supporting Reference Compounds 166 E-value 7572.32
Click to view 3D structure	Nuclear receptor ROR-alpha	P35398	Humans	Predicted (SEA)	Prediction Confidence Score 0.138 Applicability Domain 0.155 Low confidence Statistical Significance 0.8657 Supporting Reference Compounds 41 E-value 6739.56
Click to view 3D structure	Neutrophil collagenase	P22894	Humans	Predicted (SEA)	Prediction Confidence Score 0.137 Applicability Domain 0.2 Low confidence Statistical Significance 0.9609 Supporting Reference Compounds 176 E-value 7480.77
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	Prediction Confidence Score 0.137 Applicability Domain 0.158 Low confidence Statistical Significance 0.9475 Supporting Reference Compounds 165 E-value 7375.9
Click to view 3D structure	Carbonic anhydrase 2	P00921	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.137 Applicability Domain 0.214 Low confidence Statistical Significance 0.3051 Supporting Reference Compounds 22 E-value 2375.57
Click to view 3D structure	Oxysterols receptor LXR-beta	P55055	Humans	Predicted (SEA)	Prediction Confidence Score 0.137 Applicability Domain 0.154 Low confidence Statistical Significance 0.9381 Supporting Reference Compounds 65 E-value 7303.19
Click to view 3D structure	Esterase	A3QR02	Chilo suppressalis	Predicted (SEA)	Prediction Confidence Score 0.136 Applicability Domain 0.136 Low confidence Statistical Significance 0.0115 Supporting Reference Compounds 1 E-value 89.5266
Click to view 3D structure	Interstitial collagenase	P03956	Humans	Predicted (SEA)	Prediction Confidence Score 0.136 Applicability Domain 0.2 Low confidence Statistical Significance 0.9853 Supporting Reference Compounds 258 E-value 7670.41
Click to view 3D structure	Liver carboxylesterase B-1	Q63010	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.174 Applicability Domain 0.22 Low confidence Statistical Significance 0.0052 Supporting Reference Compounds 6 E-value 40.1702
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.173 Applicability Domain 0.214 Low confidence Statistical Significance 0.8546 Supporting Reference Compounds 472 E-value 6653.23
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.173 Applicability Domain 0.214 Low confidence Statistical Significance 0.8149 Supporting Reference Compounds 407 E-value 6343.78
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	Prediction Confidence Score 0.163 Applicability Domain 0.22 Low confidence Statistical Significance 0.3763 Supporting Reference Compounds 55 E-value 2929.54
Click to view 3D structure	Liver carboxylesterase	Q29550	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.158 Applicability Domain 0.22 Low confidence Statistical Significance 0.1864 Supporting Reference Compounds 20 E-value 1451.5
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.157 Applicability Domain 0.172 Low confidence Statistical Significance 0.9265 Supporting Reference Compounds 296 E-value 7212.42