ChemFOnt: Showing chemical card for 2-Aminobenzenesulfonic acid (CFc000284455)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:38:38 UTC

Chemfont ID

CFc000284455

Molecule Identification

Common Name

2-Aminobenzenesulfonic acid

Definition

2-aminobenzenesulfonic acid, also known as aniline-O-sulfonic acid or orthanilic acid, belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring. 2-aminobenzenesulfonic acid is a moderately basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Aminobenzene-2-sulfonic acid	ChEBI
2-Sulfanilic acid	ChEBI
Aniline-O-sulfonic acid	ChEBI
Aniline-O-sulphonic acid	ChEBI
O-Aminobenzenesulfonic acid	ChEBI
O-Sulfanilic acid	ChEBI
Orthanilic acid	ChEBI
1-Aminobenzene-2-sulfonate	Generator
1-Aminobenzene-2-sulphonate	Generator
1-Aminobenzene-2-sulphonic acid	Generator
2-Sulfanilate	Generator
2-Sulphanilate	Generator
2-Sulphanilic acid	Generator
Aniline-O-sulfonate	Generator
Aniline-O-sulphonate	Generator
O-Aminobenzenesulfonate	Generator
O-Aminobenzenesulphonate	Generator
O-Aminobenzenesulphonic acid	Generator
O-Sulfanilate	Generator
O-Sulphanilate	Generator
O-Sulphanilic acid	Generator
Orthanilate	Generator
2-Aminobenzenesulfonate	Generator
2-Aminobenzenesulphonate	Generator
2-Aminobenzenesulphonic acid	Generator
ortho-Sulfanilic acid	MeSH

Chemical Formula

C₆H₇NO₃S

Average Molecular Weight

173.19

Monoisotopic Molecular Weight

173.014664263

IUPAC Name

2-aminobenzene-1-sulfonic acid

Traditional Name

orthanilic acid

CAS Registry Number

88-21-1

SMILES

NC1=CC=CC=C1S(O)(=O)=O

InChI Identifier

InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)

InChI Key

ZMCHBSMFKQYNKA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonic acids and derivatives

Direct Parent

Benzenesulfonic acids and derivatives

Alternative Parents

Substituents

Benzenesulfonate
Arylsulfonic acid or derivatives
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Aniline or substituted anilines
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary amine
Organosulfur compound
Organonitrogen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

aminobenzenesulfonic acid (CHEBI:1015 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	12.7 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	0.1	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	-3.7	ChemAxon
pKa (Strongest Basic)	2.33	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	80.39 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	41.38 m³·mol⁻¹	ChemAxon
Polarizability	15.49 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C06333

BioCyc ID

2-AMINOBENZENESULFONATE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6926

PDB ID

Not Available

ChEBI ID

1015

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Aminobenzenesulfonic acid (CFc000284455)

MOL for CFc000284455 (2-Aminobenzenesulfonic acid)

3D MOL for CFc000284455 (2-Aminobenzenesulfonic acid)

3D SDF for CFc000284455 (2-Aminobenzenesulfonic acid)

3D-SDF for CFc000284455 (2-Aminobenzenesulfonic acid)

PDB for CFc000284455 (2-Aminobenzenesulfonic acid)

3D PDB for CFc000284455 (2-Aminobenzenesulfonic acid)

SMILES for CFc000284455 (2-Aminobenzenesulfonic acid)

INCHI for CFc000284455 (2-Aminobenzenesulfonic acid)

Structure for CFc000284455 (2-Aminobenzenesulfonic acid)

3D Structure for CFc000284455 (2-Aminobenzenesulfonic acid)