ContaminantDB: Benzenesulfonamide,2-(methoxycarbonyl)-

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:03:42 UTC

Update Date

2016-11-09 01:14:40 UTC

Accession Number

CHEM012883

Identification

Common Name

Benzenesulfonamide,2-(methoxycarbonyl)-

Class

Small Molecule

Description

A benzoate ester that is methyl benzoate substituted by a sulfamoyl group at position 2. It is a metabolite of the herbicide metsulfuron-methyl.

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
2-(Aminosulfonyl)benzoic acid methyl ester	ChEBI
2-(Methoxycarbonyl)benzenesulphonamide	ChEBI
2-Methoxycarbonylphenylsulfonamide	ChEBI
2-Sulfamoylbenzoic acid methyl ester	ChEBI
Methyl O-sulphamoylbenzoate	ChEBI
2-(Aminosulfonyl)benzoate methyl ester	Generator
2-(Aminosulphonyl)benzoate methyl ester	Generator
2-(Aminosulphonyl)benzoic acid methyl ester	Generator
2-(Methoxycarbonyl)benzenesulfonamide	Generator
2-Methoxycarbonylphenylsulphonamide	Generator
2-Sulfamoylbenzoate methyl ester	Generator
2-Sulphamoylbenzoate methyl ester	Generator
2-Sulphamoylbenzoic acid methyl ester	Generator
Methyl O-sulfamoylbenzoate	Generator
Methyl O-sulfamoylbenzoic acid	Generator
Methyl O-sulphamoylbenzoic acid	Generator
2-Aminosulfonyl-benzoate methyl ester	Generator
2-Aminosulphonyl-benzoate methyl ester	Generator
2-Aminosulphonyl-benzoic acid methyl ester	Generator
Methyl 2-sulfamoylbenzoic acid	Generator
Methyl 2-sulphamoylbenzoate	Generator
Methyl 2-sulphamoylbenzoic acid	Generator

Chemical Formula

C₈H₉NO₄S

Average Molecular Mass

215.220 g/mol

Monoisotopic Mass

215.025 g/mol

CAS Registry Number

57683-71-3

IUPAC Name

methyl 2-sulfamoylbenzoate

Traditional Name

methyl 2-sulfamoylbenzoate

SMILES

COC(=O)C1=CC=CC=C1S(N)(=O)=O

InChI Identifier

InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12)

InChI Key

VSOOBQALJVLTBH-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

Benzenesulfonamide
Benzoate ester
Benzenesulfonyl group
Benzoyl
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Methyl ester
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organosulfur compound
Organooxygen compound
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

sulfonamide (CHEBI:83512 )
methyl ester (CHEBI:83512 )
benzoate ester (CHEBI:83512 )

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	2.39 g/L	ALOGPS
logP	0.62	ALOGPS
logP	0.58	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	9.28	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	86.46 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	50.24 m³·mol⁻¹	ChemAxon
Polarizability	19.75 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	splash10-014i-0590000000-371027e925ba0318efda	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0159-2960000000-06e2f917ae811ebf4edd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0nmi-9400000000-ef9c0a0e9258586e26f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-f59c2f14b60a39832569	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-3890000000-9fd062fa2cbc59698682	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-2d2f35b9f0ea218ae268	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

83512

PubChem Compound ID

42546

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

Benzenesulfonamide,2-(methoxycarbonyl)- (CHEM012883)

Structure for CHEM012883: Benzenesulfonamide,2-(methoxycarbonyl)-