1,1,1-Trifluoropropan-2-yl nonafluorobutane-1-sulfonate (CED0187580)

Record Information

Version

1.0

Creation Date

2026-04-06 05:39:00 UTC

Update Date

2026-08-24 01:13:23 UTC

SynCED ID

CED0187580

Secondary Accession Numbers

CHEM118250

Identification

Common Name

1,1,1-Trifluoropropan-2-yl nonafluorobutane-1-sulfonate

Class

Small Molecule

Description

1,1,1-Trifluoropropan-2-yl nonafluorobutane-1-sulfonate is an organic compound with the formula C7H4F12O3S and an average molecular weight of 396.15 g/mol. 1,1,1-Trifluoropropan-2-yl nonafluorobutane-1-sulfonate belongs to the alkyl fluorides, a subclass of alkyl halides within the organic compounds. This substance is found in or released from 13 recorded sources across multiple sectors. Within the electrical and electronic equipment sector, it is associated with cell phones, capacitors, batteries, printed circuit boards, wires and cables, and one additional source. It is present in food packaging within the food, food processing and cookware sector, and in medical devices within the healthcare, pharmaceuticals and veterinary products sector. In the textiles, leather and furnishings sector, it is found in synthetic textiles as well as carpets and rugs. Additionally, the compound is utilized as lubricants within both the energy, oil and gas sector and the industrial manufacturing and chemical processing sector, among one other sector. Recorded exposure routes for this compound include inhalation, oral, and touch.

Contaminant Type

PFAS

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₇H₄F₁₂O₃S

Average Molecular Mass

396.150 g/mol

Monoisotopic Mass

395.969 g/mol

CAS Registry Number

118334-94-4

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F

InChI Identifier

InChI=1/C7H4F12O3S/c1-2(3(8,9)10)22-23(20,21)7(18,19)5(13,14)4(11,12)6(15,16)17/h2H,1H3

InChI Key

ZYIBENCKBXFJSL-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

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

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
255.0 Log mg/kg [140:450]	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
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	Uncharacterized protein	A0A8C0THM6	Canis lupus familiaris	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.2 Low confidence Statistical Significance 0.0133 Supporting Reference Compounds 1 E-value 103.306
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.187 Applicability Domain 0.283 Low confidence Statistical Significance 0.7248 Supporting Reference Compounds 472 E-value 5642.28
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.283 Low confidence Statistical Significance 0.7226 Supporting Reference Compounds 407 E-value 5625.15
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	Prediction Confidence Score 0.176 Applicability Domain 0.283 Low confidence Statistical Significance 0.8485 Supporting Reference Compounds 400 E-value 6605.82
Click to view 3D structure	Matrix metalloproteinase-9	P14780	Humans	Predicted (SEA)	Prediction Confidence Score 0.174 Applicability Domain 0.283 Low confidence Statistical Significance 0.8153 Supporting Reference Compounds 292 E-value 6346.74
Click to view 3D structure	Interstitial collagenase	P03956	Humans	Predicted (SEA)	Prediction Confidence Score 0.17 Applicability Domain 0.283 Low confidence Statistical Significance 0.8415 Supporting Reference Compounds 258 E-value 6550.78
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.168 Applicability Domain 0.181 Low confidence Statistical Significance 0.9892 Supporting Reference Compounds 1498 E-value 7700.85
Click to view 3D structure	Neutrophil collagenase	P22894	Humans	Predicted (SEA)	Prediction Confidence Score 0.167 Applicability Domain 0.283 Low confidence Statistical Significance 0.7573 Supporting Reference Compounds 176 E-value 5895.91
Click to view 3D structure	Liver carboxylesterase	Q29550	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.165 Applicability Domain 0.209 Low confidence Statistical Significance 0.1285 Supporting Reference Compounds 20 E-value 1000.05
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.164 Applicability Domain 0.167 Low confidence Statistical Significance 0.8905 Supporting Reference Compounds 296 E-value 6932.63
Click to view 3D structure	Liver carboxylesterase B-1	Q63010	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.161 Applicability Domain 0.209 Low confidence Statistical Significance 0.0078 Supporting Reference Compounds 6 E-value 61.0338
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	Prediction Confidence Score 0.161 Applicability Domain 0.209 Low confidence Statistical Significance 0.3968 Supporting Reference Compounds 55 E-value 3089.29
Click to view 3D structure	Sodium- and chloride-dependent glycine transporter 1	P48067	Humans	Predicted (SEA)	Prediction Confidence Score 0.16 Applicability Domain 0.181 Low confidence Statistical Significance 0.6518 Supporting Reference Compounds 36 E-value 5074.6
Click to view 3D structure	Carbonic anhydrase 4	Q95323	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.159 Applicability Domain 0.283 Low confidence Statistical Significance 0.3828 Supporting Reference Compounds 64 E-value 2980.07
Click to view 3D structure	General amino acid permease AGP1	P25376	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.156 Applicability Domain 0.167 Low confidence Statistical Significance 0.3758 Supporting Reference Compounds 12 E-value 2925.89
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.151 Applicability Domain 0.167 Low confidence Statistical Significance 0.9304 Supporting Reference Compounds 166 E-value 7243.25
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.15 Applicability Domain 0.181 Low confidence Statistical Significance 0.9967 Supporting Reference Compounds 1245 E-value 7759.0
Click to view 3D structure	Sphingosine 1-phosphate receptor 4	O95977	Humans	Predicted (SEA)	Prediction Confidence Score 0.15 Applicability Domain 0.167 Low confidence Statistical Significance 0.9118 Supporting Reference Compounds 117 E-value 7098.21
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.149 Applicability Domain 0.181 Low confidence Statistical Significance 0.998 Supporting Reference Compounds 1538 E-value 7769.12
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	Prediction Confidence Score 0.148 Applicability Domain 0.159 Low confidence Statistical Significance 0.9931 Supporting Reference Compounds 1660 E-value 7731.44
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.147 Applicability Domain 0.181 Low confidence Statistical Significance 0.9959 Supporting Reference Compounds 825 E-value 7752.77
Click to view 3D structure	Cyclin-dependent kinase 2	P24941	Humans	Predicted (SEA)	Prediction Confidence Score 0.146 Applicability Domain 0.159 Low confidence Statistical Significance 0.9905 Supporting Reference Compounds 1029 E-value 7711.12
Click to view 3D structure	Cyclin-dependent kinase 1	P06493	Humans	Predicted (SEA)	Prediction Confidence Score 0.146 Applicability Domain 0.159 Low confidence Statistical Significance 0.9865 Supporting Reference Compounds 715 E-value 7679.98
Click to view 3D structure	Procathepsin L	P07711	Humans	Predicted (SEA)	Prediction Confidence Score 0.145 Applicability Domain 0.156 Low confidence Statistical Significance 0.9614 Supporting Reference Compounds 167 E-value 7484.19
Click to view 3D structure	Cathepsin S	P25774	Humans	Predicted (SEA)	Prediction Confidence Score 0.145 Applicability Domain 0.156 Low confidence Statistical Significance 0.9534 Supporting Reference Compounds 141 E-value 7422.53