ContaminantDB: Benzenesulfonic acid, dimethyl-, sodium salt

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:11:44 UTC

Update Date

2016-11-09 01:14:05 UTC

Accession Number

CHEM009823

Identification

Common Name

Benzenesulfonic acid, dimethyl-, sodium salt

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
OECD HPV Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sodium 2,4-dimethylbenzene-1-sulfonic acid	Generator
Sodium 2,4-dimethylbenzene-1-sulphonate	Generator
Sodium 2,4-dimethylbenzene-1-sulphonic acid	Generator

Chemical Formula

C₈H₉NaO₃S

Average Molecular Mass

208.210 g/mol

Monoisotopic Mass

208.017 g/mol

CAS Registry Number

1300-72-7

IUPAC Name

sodium 2,4-dimethylbenzene-1-sulfonate

Traditional Name

sodium 2,4-dimethylbenzenesulfonate

SMILES

[Na+].CC1=CC(C)=C(C=C1)S([O-])(=O)=O

InChI Identifier

InChI=1S/C8H10O3S.Na/c1-6-3-4-8(7(2)5-6)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);/q;+1/p-1

InChI Key

GJQXYSKWRDJNAJ-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as p-methylbenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonic acids and derivatives

Direct Parent

p-Methylbenzenesulfonates

Alternative Parents

Substituents

P-methylbenzenesulfonate
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Benzenesulfonyl group
M-xylene
Xylene
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 sodium salt
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	1.68 g/L	ALOGPS
logP	1.39	ALOGPS
logP	2.18	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.2 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	45.64 m³·mol⁻¹	ChemAxon
Polarizability	18.04 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0290000000-dca77539b278c6eadb9c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-2940000000-f18e9a08cec4c1558093	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9100000000-685f0286a8fbdb7e3299	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-149ffe0f5bba89f015d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0090000000-a537b5db14dc303fe533	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-1090000000-e2761d02550893db2efc	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

Not Available

FooDB ID

Not Available

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

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

71574

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Benzenesulfonic acid, dimethyl-, sodium salt (CHEM009823)

Structure for CHEM009823: Benzenesulfonic acid, dimethyl-, sodium salt