ChemFOnt: Showing chemical card for O-Phenolsulfonic acid (CFc000284468)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:38:41 UTC

Chemfont ID

CFc000284468

Molecule Identification

Common Name

O-Phenolsulfonic acid

Definition

2-hydroxybenzenesulfonic acid, also known as O-phenolsulfonic acid or O-phenolsulphonate, 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. An arenesulfonic acid that is phenol substituted by a sulfo group at C-2. 2-hydroxybenzenesulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
O-Hydroxybenzenesulfonic acid	ChEBI
O-Phenolsulfonic acid	ChEBI
Phenol-2-sulfonic acid	ChEBI
O-Hydroxybenzenesulfonate	Generator
O-Hydroxybenzenesulphonate	Generator
O-Hydroxybenzenesulphonic acid	Generator
O-Phenolsulfonate	Generator
O-Phenolsulphonate	Generator
O-Phenolsulphonic acid	Generator
Phenol-2-sulfonate	Generator
Phenol-2-sulphonate	Generator
Phenol-2-sulphonic acid	Generator
2-Hydroxybenzenesulfonate	Generator
2-Hydroxybenzenesulphonate	Generator
2-Hydroxybenzenesulphonic acid	Generator

Chemical Formula

C₆H₆O₄S

Average Molecular Weight

174.17

Monoisotopic Molecular Weight

173.998679847

IUPAC Name

2-hydroxybenzene-1-sulfonic acid

Traditional Name

2-hydroxybenzenesulfonic acid

CAS Registry Number

609-46-1

SMILES

OC1=CC=CC=C1S(O)(=O)=O

InChI Identifier

InChI=1S/C6H6O4S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4,7H,(H,8,9,10)

InChI Key

IULJSGIJJZZUMF-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
1-sulfo,2-unsubstituted aromatic compound
Benzenesulfonyl group
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Organooxygen compound
Organosulfur compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

arenesulfonic acid (CHEBI:71049 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	13.7 g/L	ALOGPS
logP	-1	ALOGPS
logP	1.5	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	-2.6	ChemAxon
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	38.66 m³·mol⁻¹	ChemAxon
Polarizability	15.01 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

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11867

PDB ID

Not Available

ChEBI ID

71049

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for O-Phenolsulfonic acid (CFc000284468)

MOL for CFc000284468 (O-Phenolsulfonic acid)

3D MOL for CFc000284468 (O-Phenolsulfonic acid)

3D SDF for CFc000284468 (O-Phenolsulfonic acid)

3D-SDF for CFc000284468 (O-Phenolsulfonic acid)

PDB for CFc000284468 (O-Phenolsulfonic acid)

3D PDB for CFc000284468 (O-Phenolsulfonic acid)

SMILES for CFc000284468 (O-Phenolsulfonic acid)

INCHI for CFc000284468 (O-Phenolsulfonic acid)

Structure for CFc000284468 (O-Phenolsulfonic acid)

3D Structure for CFc000284468 (O-Phenolsulfonic acid)