ChemFOnt: Showing chemical card for 2-Dodecylbenzenesulfonic acid (CFc000012234)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:00:14 UTC

Chemfont ID

CFc000012234

Molecule Identification

Common Name

2-Dodecylbenzenesulfonic acid

Definition

The Na salt is likely to be a minor component of sodium laurybenzenesulfonate used as a detergent in food processing. See CPZ38-G and CPZ42-D

Structure

MOL SDF PDB SMILES InChI

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 Weight

326.494

Monoisotopic Molecular Weight

326.191565516

IUPAC Name

2-dodecylbenzene-1-sulfonic acid

Traditional Name

2-dodecylbenzenesulfonic acid

CAS Registry Number

None

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

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0031031)
Cell membrane (HMDB: HMDB0031031)

Source

Endogenous

Endogenous (HMDB: HMDB0031031)

Exogenous

Food

Food (HMDB: HMDB0031031)

Exogenous (HMDB: HMDB0031031)

Process

Not Available

Role

Not Available

Physical Properties

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	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0031031

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003025

KNApSAcK ID

Not Available

Chemspider ID

23761

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Alkylbenzene sulfonates

METLIN ID

Not Available

PubChem Compound

25457

PDB ID

Not Available

ChEBI ID

149774

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Dodecylbenzenesulfonic acid (CFc000012234)

MOL for CFc000012234 (2-Dodecylbenzenesulfonic acid)

3D MOL for CFc000012234 (2-Dodecylbenzenesulfonic acid)

3D SDF for CFc000012234 (2-Dodecylbenzenesulfonic acid)

3D-SDF for CFc000012234 (2-Dodecylbenzenesulfonic acid)

PDB for CFc000012234 (2-Dodecylbenzenesulfonic acid)

3D PDB for CFc000012234 (2-Dodecylbenzenesulfonic acid)

SMILES for CFc000012234 (2-Dodecylbenzenesulfonic acid)

INCHI for CFc000012234 (2-Dodecylbenzenesulfonic acid)

Structure for CFc000012234 (2-Dodecylbenzenesulfonic acid)

3D Structure for CFc000012234 (2-Dodecylbenzenesulfonic acid)