ContaminantDB: Dodecylbenzenesulfonic acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:49:04 UTC

Update Date

2016-11-09 01:09:22 UTC

Accession Number

CHEM004531

Identification

Common Name

Dodecylbenzenesulfonic acid

Class

Small Molecule

Description

A member of the class dodecylbenzenesulfonic acids that is benzenesulfonic acid in which the hydrogen at position 2 of the phenyl ring is substituted by a dodecyl group.

Contaminant Sources

Clean Air Act Chemicals
FooDB Chemicals
HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
2-Dodecylbenzene-1-sulfonic acid	ChEBI
2-Dodecylbenzene-1-sulphonic acid	ChEBI
O-Dodecylbenzenesulfonic acid	ChEBI
2-Dodecylbenzene-1-sulfonate	Generator
2-Dodecylbenzene-1-sulphonate	Generator
O-Dodecylbenzenesulfonate	Generator
O-Dodecylbenzenesulphonate	Generator
O-Dodecylbenzenesulphonic acid	Generator
2-Dodecylbenzenesulfonate	Generator
2-Dodecylbenzenesulphonate	Generator
2-Dodecylbenzenesulphonic acid	Generator
Dobanic acid 83	MeSH
Deterlon	MeSH
Dodecyl benzene sulfonic acid sodium	MeSH
Dodecylbenzenesulfonic acid	MeSH
Dodecylbenzenesulfonic acid, potassium salt	MeSH
Dodecylbenzenesulfonic acid, sodium salt	MeSH
Sodium dodecyl benzene sulfonate	MeSH
Sodium dodecylbenzenesulfonate	MeSH
Sodium laurylbenzenesulfonate	MeSH
Sulfanol	MeSH
Sulfanol NP 1	MeSH
Sulfonol	MeSH

Chemical Formula

C₁₈H₃₀O₃S

Average Molecular Mass

326.494 g/mol

Monoisotopic Mass

326.192 g/mol

CAS Registry Number

27176-87-0

IUPAC Name

2-dodecylbenzene-1-sulfonic acid

Traditional Name

2-dodecylbenzenesulfonic acid

SMILES

CCCCCCCCCCCCC1=CC=CC=C1S(O)(=O)=O

InChI Identifier

InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21)

InChI Key

WBIQQQGBSDOWNP-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

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	0.00054 g/L	ALOGPS
logP	3.53	ALOGPS
logP	6.56	ChemAxon
logS	-5.8	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	12	ChemAxon
Refractivity	92.33 m³·mol⁻¹	ChemAxon
Polarizability	39.04 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	0	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	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fs-9750000000-de3a5cd50b138ad43a9c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0119000000-f28d9b6265d29afbddaa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-054n-4593000000-ee437c4140257aa44e82	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000f-2920000000-96f04772cce3356d3447	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0009000000-9e697754e3666aad7fb6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-2039000000-a6aef795591fdee54882	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9110000000-4f14687796d78539b4da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0009000000-f1724605cc5142423d08	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0059-5109000000-acec8e674ebed9785b67	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9410000000-7f6b33a9b5cfd3fdcab5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0009000000-ceb965d1b463afa663a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004j-4946000000-45a38a2b5a965dafbf92	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mp-8910000000-cbe6b4635c07ef060b2d	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0031031

FooDB ID

FDB003025

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Alkylbenzene sulfonates

Chemspider ID

23761

ChEBI ID

149774

PubChem Compound ID

25457

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=31254123

2. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Dodecylbenzenesulfonic acid (CHEM004531)

Structure for CHEM004531: Dodecylbenzenesulfonic acid