ContaminantDB: 5-Chlorothiophene-2-Sulfonamide

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:25:34 UTC

Update Date

2016-11-09 01:23:10 UTC

Accession Number

CHEM044619

Identification

Common Name

5-Chlorothiophene-2-Sulfonamide

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-Chlorothiophene-2-sulphonamide	Generator

Chemical Formula

C₄H₄ClNO₂S₂

Average Molecular Mass

197.650 g/mol

Monoisotopic Mass

196.937 g/mol

CAS Registry Number

53595-66-7

IUPAC Name

5-chlorothiophene-2-sulfonamide

Traditional Name

5-chlorothiophene-2-sulfonamide

SMILES

NS(=O)(=O)C1=CC=C(Cl)S1

InChI Identifier

InChI=1S/C4H4ClNO2S2/c5-3-1-2-4(9-3)10(6,7)8/h1-2H,(H2,6,7,8)

InChI Key

RKLQLYBJAZBSEU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thiophenes

Sub Class

2,5-disubstituted thiophenes

Direct Parent

2,5-disubstituted thiophenes

Alternative Parents

Substituents

2,5-disubstituted thiophene
Aryl chloride
Aryl halide
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Heteroaromatic compound
Organic nitrogen compound
Organosulfur compound
Organic oxide
Organic oxygen compound
Organohalogen compound
Hydrocarbon derivative
Organochloride
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	1.23 g/L	ALOGPS
logP	0.86	ALOGPS
logP	1.3	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	8.26	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	60.16 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	38.45 m³·mol⁻¹	ChemAxon
Polarizability	16.63 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	splash10-0002-0900000000-3d19b07a6fdab52aa0c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-015a-1900000000-96785bf95c5b6df7b099	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014r-9500000000-0f08822f168ba97ffab9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-406ae15d3ec76eb9da63	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-1900000000-918b941de438e825bf5d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00or-9300000000-c3a0130bc0c9557bdddb	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

1241301

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

5-Chlorothiophene-2-Sulfonamide (CHEM044619)

Structure for CHEM044619: 5-Chlorothiophene-2-Sulfonamide