ContaminantDB: Benzoic acid, 2-(chlorosulfonyl)-3-methyl-, methyl ester

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:10:47 UTC

Update Date

2016-11-09 01:14:04 UTC

Accession Number

CHEM009767

Identification

Common Name

Benzoic acid, 2-(chlorosulfonyl)-3-methyl-, methyl ester

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Methyl 2-(chlorosulfonyl)-3-methylbenzoic acid	Generator
Methyl 2-(chlorosulphonyl)-3-methylbenzoate	Generator
Methyl 2-(chlorosulphonyl)-3-methylbenzoic acid	Generator

Chemical Formula

C₉H₉ClO₄S

Average Molecular Mass

248.680 g/mol

Monoisotopic Mass

247.991 g/mol

CAS Registry Number

126535-26-0

IUPAC Name

methyl 2-(chlorosulfonyl)-3-methylbenzoate

Traditional Name

methyl 2-(chlorosulfonyl)-3-methylbenzoate

SMILES

COC(=O)C1=CC=CC(C)=C1S(Cl)(=O)=O

InChI Identifier

InChI=1S/C9H9ClO4S/c1-6-4-3-5-7(9(11)14-2)8(6)15(10,12)13/h3-5H,1-2H3

InChI Key

YZNFOAXNTIGWQG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzenesulfonyl chloride
Benzoate ester
Benzenesulfonyl group
Benzoyl
Toluene
Methyl ester
Sulfonyl
Sulfonyl halide
Sulfonyl chloride
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen 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	0.13 g/L	ALOGPS
logP	1.63	ALOGPS
logP	2.44	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.44 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	57.32 m³·mol⁻¹	ChemAxon
Polarizability	22.38 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	splash10-0002-0090000000-b6186790572a3f350009	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-1090000000-9932f50eac93f65a0f37	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9000000000-290a13a505a67d48ee9f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-435e6f8c30637f76feed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0190000000-347038585a5cd50ab3dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014j-3490000000-927471518fde8111364c	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

10933885

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

Benzoic acid, 2-(chlorosulfonyl)-3-methyl-, methyl ester (CHEM009767)

Structure for CHEM009767: Benzoic acid, 2-(chlorosulfonyl)-3-methyl-, methyl ester