ContaminantDB: sodium Phenolsulfonate

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:11:41 UTC

Update Date

2016-11-09 01:14:05 UTC

Accession Number

CHEM009822

Identification

Common Name

sodium Phenolsulfonate

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sodium 2-sulfobenzen-1-olic acid	Generator
Sodium 2-sulphobenzen-1-olate	Generator
Sodium 2-sulphobenzen-1-olic acid	Generator
Sulphocarbolate sodium	ChEMBL
Sulfocarbolate sodium	Generator
Sulfocarbolic acid sodium	Generator
Sulphocarbolic acid sodium	Generator
Sodium;2-hydroxybenzenesulfonic acid	Generator
Sodium;2-hydroxybenzenesulphonate	Generator
Sodium;2-hydroxybenzenesulphonic acid	Generator

Chemical Formula

C₆H₅NaO₄S

Average Molecular Mass

196.150 g/mol

Monoisotopic Mass

195.981 g/mol

CAS Registry Number

1300-51-2

IUPAC Name

sodium 2-sulfobenzen-1-olate

Traditional Name

sodium 2-sulfobenzenolate

SMILES

[Na+].OS(=O)(=O)C1=CC=CC=C1[O-]

InChI Identifier

InChI=1S/C6H6O4S.Na/c7-5-3-1-2-4-6(5)11(8,9)10;/h1-4,7H,(H,8,9,10);/q;+1/p-1

InChI Key

BLXAGSNYHSQSRC-UHFFFAOYSA-M

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
Organic alkali metal salt
Organooxygen compound
Hydrocarbon derivative
Organic sodium salt
Organic salt
Organosulfur compound
Organic oxide
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	9.99 g/L	ALOGPS
logP	-0.93	ALOGPS
logP	1.5	ChemAxon
logS	-1.3	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	1	ChemAxon
Polar Surface Area	77.43 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	49.21 m³·mol⁻¹	ChemAxon
Polarizability	14.69 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	splash10-0a4j-0900000000-d9770a9e04ef01fc8dcd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4j-1900000000-4cb9b15d74c611991d25	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0iki-9100000000-c3fef3a5bf38dc325417	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-14f0c5b9ae34df31ca26	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-cb397721e303ad90b183	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-0900000000-2a013169b36a9c0feb77	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

102101

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

sodium Phenolsulfonate (CHEM009822)

Structure for CHEM009822: sodium Phenolsulfonate