ContaminantDB: 2-chloro-3-methyl-4-(methylsulfonyl) benzoic acid

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:40:48 UTC

Update Date

2016-11-09 01:22:52 UTC

Accession Number

CHEM043186

Identification

Common Name

2-chloro-3-methyl-4-(methylsulfonyl) benzoic acid

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Chloro-4-methanesulfonyl-3-methylbenzoate	Generator
2-Chloro-4-methanesulphonyl-3-methylbenzoate	Generator
2-Chloro-4-methanesulphonyl-3-methylbenzoic acid	Generator

Chemical Formula

C₉H₉ClO₄S

Average Molecular Mass

248.680 g/mol

Monoisotopic Mass

247.991 g/mol

CAS Registry Number

106904-09-0

IUPAC Name

2-chloro-4-methanesulfonyl-3-methylbenzoic acid

Traditional Name

2-chloro-4-methanesulfonyl-3-methylbenzoic acid

SMILES

CC1=C(C=CC(C(O)=O)=C1Cl)S(C)(=O)=O

InChI Identifier

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

InChI Key

RRFGGUXLGOVPOP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Halobenzoic acids

Alternative Parents

Substituents

Halobenzoic acid
2-halobenzoic acid
2-halobenzoic acid or derivatives
Benzenesulfonyl group
Benzoic acid
1-carboxy-2-haloaromatic compound
Benzoyl
Toluene
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Vinylogous halide
Sulfonyl
Sulfone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Organosulfur compound
Hydrocarbon derivative
Organochloride
Organic oxide
Organohalogen 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	0.3 g/L	ALOGPS
logP	1.27	ALOGPS
logP	1.59	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	2.55	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.44 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	57.16 m³·mol⁻¹	ChemAxon
Polarizability	22.57 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	splash10-001j-0090000000-0958816e6c22784b846c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0290000000-489f810e8334a521c2b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0wp0-1910000000-4eb6525ce378cdbdf107	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-a528d8c5691e240cbcbe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f6t-0090000000-5f11e2b56ce47220b4b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-7910000000-64fbf2c5a2f2d27f9453	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

14254476

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

2-chloro-3-methyl-4-(methylsulfonyl) benzoic acid (CHEM043186)

Structure for CHEM043186: 2-chloro-3-methyl-4-(methylsulfonyl) benzoic acid