Showing Compound Sodium dodecylbenzenesulfonate (FDB003026)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:37 UTC

Update date

2015-07-20 21:50:35 UTC

Primary ID

FDB003026

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Sodium dodecylbenzenesulfonate

Description

sodium 3-dodecylbenzene-1-sulfonic acid 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. Based on a literature review very few articles have been published on sodium 3-dodecylbenzene-1-sulfonic acid.

CAS Number

19589-59-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
Benzenesulfonic acid, 3-dodecyl-, sodium salt	biospider
Benzenesulfonic acid, 3-dodecyl-, sodium salt (1:1)	biospider
Sodium 3-dodecylbenzene-1-sulfonate	Generator
Sodium 3-dodecylbenzene-1-sulphonate	Generator
Sodium 3-dodecylbenzene-1-sulphonic acid	Generator
Sodium dodecylbenzenesulfonate	db_source
Sodium dodecylbenzenesulfonic acid	Generator
Sodium dodecylbenzenesulphonate	Generator
Sodium dodecylbenzenesulphonic acid	Generator
Sodium laurylbenzenesulfonate	db_source

Showing 1 to 10 of 11 entries

Predicted Properties

Property	Value	Source
logP	6.56	ChemAxon
pKa (Strongest Acidic)	-1.7	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	39.4 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

Chemical Formula

C18H30NaO3S

IUPAC name

sodium 3-dodecylbenzene-1-sulfonic acid

InChI Identifier

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

InChI Key

VQOIVBPFDDLTSX-UHFFFAOYSA-N

Isomeric SMILES

[Na+].CCCCCCCCCCCCC1=CC=CC(=C1)S(O)(=O)=O

Average Molecular Weight

349.484

Monoisotopic Molecular Weight

349.181335191

Classification

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 alkali metal salt
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organosulfur compound
Organic cation
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0439000000-397bd2662d140318ca79	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-016s-1980000000-5b9fa97979d36534aeab	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0903-3790000000-820d023db6b4110abbc2	2019-02-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

23667983

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

CPZ37-F:CPZ38-G

EAFUS ID

3431

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

No data available in table

Showing 0 to 0 of 0 entries

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Sodium dodecylbenzenesulfonate (FDB003026)

Structure for FDB003026 (Sodium dodecylbenzenesulfonate)