octadecylbenzenesulphonic acid (CED0000163)

Record Information

Version

1.0

Creation Date

2016-06-03 13:19:45 UTC

Update Date

2026-08-31 00:39:24 UTC

Accession Number

CHEM045476

Identification

Common Name

octadecylbenzenesulphonic acid

Class

Small Molecule

Description

Octadecylbenzenesulphonic acid has the chemical formula C24H42O3S and an average molecular weight of 410.66 g/mol. Octadecylbenzenesulphonic acid belongs to the benzenesulfonic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This compound is recorded as being found in or released from drinking water and water supply, specifically drinking water. The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Octadecylbenzene-1-sulfonate	Generator
2-Octadecylbenzene-1-sulphonate	Generator
2-Octadecylbenzene-1-sulphonic acid	Generator

Chemical Formula

C₂₄H₄₂O₃S

Average Molecular Mass

410.660 g/mol

Monoisotopic Mass

410.285 g/mol

CAS Registry Number

28855-17-6

IUPAC Name

2-octadecylbenzene-1-sulfonic acid

Traditional Name

2-octadecylbenzenesulfonic acid

SMILES

CCCCCCCCCCCCCCCCCCC1=CC=CC=C1S(O)(=O)=O

InChI Identifier

InChI=1S/C24H42O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22-24(23)28(25,26)27/h18-19,21-22H,2-17,20H2,1H3,(H,25,26,27)

InChI Key

AQQPJNOXVZFTGE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonic acids and derivatives

Direct Parent

Benzenesulfonic acids and derivatives

Alternative Parents

Substituents

Benzenesulfonate
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Arylsulfonic acid or derivatives
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	7.2e-05 g/L	ALOGPS
logP	5.36	ALOGPS
logP	9.23	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	119.94 m³·mol⁻¹	ChemAxon
Polarizability	51.92 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0104900000-b549d9e2a7582ce4777a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01t9-3559200000-aac63ac79651fc7f1a52	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0h00-3394000000-ed9229ce3388bf5458e1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0000900000-5b784e6a7eb503859612	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-2003900000-e65e38bc2d260b05ebf3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-9001000000-cdcd5547ef417eb2fcf7	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2008.0	Log mg/kg	[1100:3600]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available

Pathways

0 pathways

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	Sarcoplasmic/endoplasmic reticulum calcium ATPase 3	Q64518	Mus musculus	Predicted (SEA)	4.04816
Click to view 3D structure	1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1	P08487	Bos taurus	Predicted (SEA)	1.24559
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P09917	Humans	Predicted (SEA)	37.1341
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	85.167
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	61.968
Click to view 3D structure	Acetylcholinesterase	O42275	Electrophorus electricus	Predicted (SEA)	121.289
Click to view 3D structure	Troponin C, slow skeletal and cardiac muscles	P63316	Humans	Predicted (SEA)	4.51525
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	278.311
Click to view 3D structure	Trehalose-phosphatase	A8NS89	Brugia malayi	Predicted (SEA)	2.80257
Click to view 3D structure	G-protein coupled receptor 84	Q9NQS5	Humans	Predicted (SEA)	7.31783
Click to view 3D structure	Alkaline ceramidase 2	Q5QJU3	Humans	Predicted (SEA)	15.4141
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	112.103
Click to view 3D structure	3-oxoacyl-[acyl-carrier-protein] synthase 1	P9WQD9	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	2.10193
Click to view 3D structure	Macrophage scavenger receptor types I and II	P30204	Mus musculus	Predicted (SEA)	7.62922
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	305.48
Click to view 3D structure	Histone acetyltransferase KAT2B	Q92831	Humans	Predicted (SEA)	6.69503
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	119.966
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	355.148
Click to view 3D structure	Adenosine receptor A3	P0DMS8	Humans	Predicted (SEA)	226.152
Click to view 3D structure	Substance-K receptor	P21452	Humans	Predicted (SEA)	215.02
Click to view 3D structure	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	39.3917
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	87.9696
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	408.008
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	357.328
Click to view 3D structure	Macrophage-expressed gene 1 protein	Q2M385	Humans	Predicted (SEA)	0.934191