ChemFOnt: Showing chemical card for 5-Mercapto-2-nitro-benzoic acid (CFc000224789)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:47:35 UTC

Chemfont ID

CFc000224789

Molecule Identification

Common Name

5-Mercapto-2-nitro-benzoic acid

Definition

5-Mercapto-2-Nitro-Benzoic Acid, also known as 5-mercapto-2-nitro-benzoate or thionitrobenzoic acid, 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. Based on a literature review very few articles have been published on 5-Mercapto-2-Nitro-Benzoic Acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-Mercapto-2-nitro-benzoate	Generator
2-Nitro-5-mercaptobenzoic acid	MeSH
2-Nitro-5-thiobenzoate	MeSH
2-Nitro-5-thiobenzoic acid	MeSH
5-Mercapto-2-nitrobenzoate	MeSH
5-Thio-2-nitrobenzoic acid	MeSH
NTB CPD	MeSH
Thionitrobenzoate	MeSH
Thionitrobenzoic acid	MeSH
Thionitrobenzoic acid, ion (1-)	MeSH
2-Nitro-5-sulfanylbenzoate	Generator
2-Nitro-5-sulphanylbenzoate	Generator
2-Nitro-5-sulphanylbenzoic acid	Generator

Chemical Formula

C₇H₅NO₄S

Average Molecular Weight

199.184

Monoisotopic Molecular Weight

198.993928343

IUPAC Name

2-nitro-5-sulfanylbenzoic acid

Traditional Name

thionitrobenzoate

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC(S)=CC=C1[N+]([O-])=O

InChI Identifier

InChI=1S/C7H5NO4S/c9-7(10)5-3-4(13)1-2-6(5)8(11)12/h1-3,13H,(H,9,10)

InChI Key

GANZODCWZFAEGN-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
M-sulfanylbenzoic acid
M-sulfanylbenzoic acid or derivatives
Benzoic acid
Nitrobenzene
Nitroaromatic compound
Benzoyl
Thiophenol
C-nitro compound
Organic nitro compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxoazanium
Arylthiol
Allyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	2.16	ALOGPS
logP	1.66	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	2.19	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.12 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	48.65 m³·mol⁻¹	ChemAxon
Polarizability	17.38 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0245253

DrugBank ID

DB02763

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

110231

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

123648

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-Mercapto-2-nitro-benzoic acid (CFc000224789)

MOL for CFc000224789 (5-Mercapto-2-nitro-benzoic acid)

3D MOL for CFc000224789 (5-Mercapto-2-nitro-benzoic acid)

3D SDF for CFc000224789 (5-Mercapto-2-nitro-benzoic acid)

3D-SDF for CFc000224789 (5-Mercapto-2-nitro-benzoic acid)

PDB for CFc000224789 (5-Mercapto-2-nitro-benzoic acid)

3D PDB for CFc000224789 (5-Mercapto-2-nitro-benzoic acid)

SMILES for CFc000224789 (5-Mercapto-2-nitro-benzoic acid)

INCHI for CFc000224789 (5-Mercapto-2-nitro-benzoic acid)

Structure for CFc000224789 (5-Mercapto-2-nitro-benzoic acid)

3D Structure for CFc000224789 (5-Mercapto-2-nitro-benzoic acid)