ContaminantDB: Benzoic acid, 4-(methylsulfonyl)-2-nitro-

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:35:00 UTC

Update Date

2016-11-09 01:23:02 UTC

Accession Number

CHEM044024

Identification

Common Name

Benzoic acid, 4-(methylsulfonyl)-2-nitro-

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
4-Methanesulfonyl-2-nitrobenzoate	Generator
4-Methanesulphonyl-2-nitrobenzoate	Generator
4-Methanesulphonyl-2-nitrobenzoic acid	Generator

Chemical Formula

C₈H₇NO₆S

Average Molecular Mass

245.210 g/mol

Monoisotopic Mass

244.999 g/mol

CAS Registry Number

110964-79-9

IUPAC Name

4-methanesulfonyl-2-nitrobenzoic acid

Traditional Name

4-methanesulfonyl-2-nitrobenzoic acid

SMILES

CS(=O)(=O)C1=CC(=C(C=C1)C(O)=O)N(=O)=O

InChI Identifier

InChI=1S/C8H7NO6S/c1-16(14,15)5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)

InChI Key

QNOUABMNRMROSL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. Nitrobenzoic acids and derivatives are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Nitrobenzoic acids and derivatives

Alternative Parents

Substituents

Nitrobenzoate
Benzoic acid
Nitrobenzene
Benzenesulfonyl group
Nitroaromatic compound
Benzoyl
Sulfone
Sulfonyl
C-nitro compound
Organic nitro compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic nitrogen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen 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	0.12 g/L	ALOGPS
logP	0.41	ALOGPS
logP	0.41	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	1.78	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	117.26 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	54.64 m³·mol⁻¹	ChemAxon
Polarizability	20.82 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-e58d36aba61d0fb62350	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f92-0490000000-fba20519cd9071967abd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-3910000000-d10ec7415370915fe1fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-eea2785bbe5eafec3e83	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0090000000-c7c246c624290c6aa47d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9130000000-b852e9f39bbef7ed7f7a	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

184292

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, 4-(methylsulfonyl)-2-nitro- (CHEM044024)

Structure for CHEM044024: Benzoic acid, 4-(methylsulfonyl)-2-nitro-