ChemFOnt: Showing chemical card for 4-Dodecylbenzenesulfonic acid Na salt (CFc000012235)

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

CFc000012235

Molecule Identification

Common Name

4-Dodecylbenzenesulfonic acid Na salt

Definition

4-Dodecylbenzenesulfonic acid Na salt is a surfactant for use in washing or lye peeling of fruit and vegetables and poultry scald solution

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Dodecylbenzenesulfonate na salt	Generator
4-Dodecylbenzenesulphonate na salt	Generator
4-Dodecylbenzenesulphonic acid na salt	Generator
4-Dodecyl-benzenesulfonic acid	HMDB
4-Dodecylbenzenesulfonic acid	HMDB
P-Dodecylbenzenesulphonic acid	HMDB
SDBS Surfactant	HMDB
Sodium 4-dodecylbenzene-1-sulfonate	Generator
Sodium 4-dodecylbenzene-1-sulphonate	Generator
Sodium 4-dodecylbenzene-1-sulphonic acid	Generator

Chemical Formula

C₁₈H₃₀NaO₃S

Average Molecular Weight

349.484

Monoisotopic Molecular Weight

349.181335191

IUPAC Name

sodium 4-dodecylbenzene-1-sulfonic acid

Traditional Name

sodium dodecylbenzenesulfonic acid

CAS Registry Number

121-65-3

SMILES

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

InChI Identifier

InChI=1S/C18H30O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21;/h13-16H,2-12H2,1H3,(H,19,20,21);/q;+1

InChI Key

JHJUUEHSAZXEEO-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
Arylsulfonic acid or derivatives
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Organic alkali metal salt
Organic oxide
Organosulfur compound
Organic oxygen compound
Hydrocarbon derivative
Organic salt
Organic cation
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: HMDB0031033)
Cell membrane (HMDB: HMDB0031033)

Source

Endogenous

Endogenous (HMDB: HMDB0031033)

Exogenous

Food

Food (HMDB: HMDB0031033)

Exogenous (HMDB: HMDB0031033)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
logP	6.56	ChemAxon
pKa (Strongest Acidic)	-1.8	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	39.6 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

HMDB0031033

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003027

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19764281

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Dodecylbenzenesulfonic acid Na salt (CFc000012235)

MOL for CFc000012235 (4-Dodecylbenzenesulfonic acid Na salt)

3D MOL for CFc000012235 (4-Dodecylbenzenesulfonic acid Na salt)

3D SDF for CFc000012235 (4-Dodecylbenzenesulfonic acid Na salt)

3D-SDF for CFc000012235 (4-Dodecylbenzenesulfonic acid Na salt)

PDB for CFc000012235 (4-Dodecylbenzenesulfonic acid Na salt)

3D PDB for CFc000012235 (4-Dodecylbenzenesulfonic acid Na salt)

SMILES for CFc000012235 (4-Dodecylbenzenesulfonic acid Na salt)

INCHI for CFc000012235 (4-Dodecylbenzenesulfonic acid Na salt)

Structure for CFc000012235 (4-Dodecylbenzenesulfonic acid Na salt)

3D Structure for CFc000012235 (4-Dodecylbenzenesulfonic acid Na salt)