ContaminantDB: 4-Hydroxyphenylsulfonic acid

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:56:49 UTC

Update Date

2016-11-09 01:15:16 UTC

Accession Number

CHEM015672

Identification

Common Name

4-Hydroxyphenylsulfonic acid

Class

Small Molecule

Description

An arenesulfonic acid that is phenol substituted by a sulfo group at C-4.

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Sulfophenol	ChEBI
Hydroxybenzene-4-sulfonic acid	ChEBI
p-Hydroxybenzenesulfonic acid	ChEBI
p-Phenolsulfonic acid	ChEBI
p-Sulfophenol	ChEBI
Phenolsulfonic acid	ChEBI
Sulfocarbolic acid	ChEBI
4-Sulphophenol	Generator
Hydroxybenzene-4-sulfonate	Generator
Hydroxybenzene-4-sulphonate	Generator
Hydroxybenzene-4-sulphonic acid	Generator
p-Hydroxybenzenesulfonate	Generator
p-Hydroxybenzenesulphonate	Generator
p-Hydroxybenzenesulphonic acid	Generator
p-Phenolsulfonate	Generator
p-Phenolsulphonate	Generator
p-Phenolsulphonic acid	Generator
p-Sulphophenol	Generator
Phenolsulfonate	Generator
Phenolsulphonate	Generator
Phenolsulphonic acid	Generator
Sulfocarbolate	Generator
Sulphocarbolate	Generator
Sulphocarbolic acid	Generator
4-Hydroxybenzenesulfonate	Generator
4-Hydroxybenzenesulphonate	Generator
4-Hydroxybenzenesulphonic acid	Generator
4-Phenolsulfonic acid	MeSH
Para-phenolsulfonic acid	MeSH

Chemical Formula

C₆H₆O₄S

Average Molecular Mass

174.170 g/mol

Monoisotopic Mass

173.999 g/mol

CAS Registry Number

98-67-9

IUPAC Name

4-hydroxybenzene-1-sulfonic acid

Traditional Name

phenolsulfonic acid

SMILES

OC1=CC=C(C=C1)S(O)(=O)=O

InChI Identifier

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

InChI Key

FEPBITJSIHRMRT-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-2-unsubstituted benzenoid
Phenol
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

arenesulfonic acid (CHEBI:32354 )

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	14.4 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	0.85	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	-2.6	ChemAxon
pKa (Strongest Basic)	-6.1	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	15.2 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-004i-0900000000-ab09c8f36ce6c4b41d64	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-1900000000-373899644f0c6263c731	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00or-9100000000-9d841dddd58f06e04540	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-38bcb07419b44044bdf6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1900000000-aa9fc061504039470865	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-aa3edf7d76f7716aa258	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

DBSALT001584

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

32354

PubChem Compound ID

4765

Kegg Compound ID

C12849

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

4-Hydroxyphenylsulfonic acid (CHEM015672)

Structure for CHEM015672: 4-Hydroxyphenylsulfonic acid