ContaminantDB: 2-[(3-aminophenyl)sulphonyl] hydrogensulphate

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:30:53 UTC

Update Date

2016-11-09 01:23:12 UTC

Accession Number

CHEM044722

Identification

Common Name

2-[(3-aminophenyl)sulphonyl] hydrogensulphate

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
[2-(3-Aminobenzenesulfonyl)ethoxy]sulfonate	Generator
[2-(3-Aminobenzenesulphonyl)ethoxy]sulphonate	Generator
[2-(3-Aminobenzenesulphonyl)ethoxy]sulphonic acid	Generator

Chemical Formula

C₈H₁₁NO₆S₂

Average Molecular Mass

281.300 g/mol

Monoisotopic Mass

281.003 g/mol

CAS Registry Number

2494-88-4

IUPAC Name

[2-(3-aminobenzenesulfonyl)ethoxy]sulfonic acid

Traditional Name

2-(3-aminobenzenesulfonyl)ethoxysulfonic acid

SMILES

NC1=CC(=CC=C1)S(=O)(=O)CCOS(O)(=O)=O

InChI Identifier

InChI=1S/C8H11NO6S2/c9-7-2-1-3-8(6-7)16(10,11)5-4-15-17(12,13)14/h1-3,6H,4-5,9H2,(H,12,13,14)

InChI Key

BCLOBWIFURSERL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonyl compounds

Direct Parent

Benzenesulfonyl compounds

Alternative Parents

Substituents

Benzenesulfonyl group
Aniline or substituted anilines
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Sulfonyl
Sulfone
Organic nitrogen compound
Organonitrogen compound
Amine
Primary amine
Organosulfur compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organopnictogen 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	1.96 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-0.72	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	2.27	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	123.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	60.55 m³·mol⁻¹	ChemAxon
Polarizability	25.45 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	splash10-06si-1690000000-536b71db70561935accf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01q9-2950000000-33c064e6048a58d66b8e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00pl-8900000000-bc40267af90a3cedc0b6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-056r-1890000000-db948735817131b5ac8f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-4920000000-81640ec84703942689ab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053u-9300000000-b329d18b8d20e91fbc80	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

75614

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

2-[(3-aminophenyl)sulphonyl] hydrogensulphate (CHEM044722)

Structure for CHEM044722: 2-[(3-aminophenyl)sulphonyl] hydrogensulphate