ContaminantDB: 5-chlorothiophene-2-sulfonyl chloride

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:25:25 UTC

Update Date

2016-11-09 01:23:10 UTC

Accession Number

CHEM044617

Identification

Common Name

5-chlorothiophene-2-sulfonyl chloride

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
5-Chlorothiophene-2-sulphonyl chloride	Generator

Chemical Formula

C₄H₂Cl₂O₂S₂

Average Molecular Mass

217.080 g/mol

Monoisotopic Mass

215.887 g/mol

CAS Registry Number

2766-74-7

IUPAC Name

5-chlorothiophene-2-sulfonyl chloride

Traditional Name

5-chlorothiophene-2-sulfonyl chloride

SMILES

ClC1=CC=C(S1)S(Cl)(=O)=O

InChI Identifier

InChI=1S/C4H2Cl2O2S2/c5-3-1-2-4(9-3)10(6,7)8/h1-2H

InChI Key

SORSTNOXGOXWAO-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
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl chloride
Sulfonyl halide
Sulfonyl
Heteroaromatic compound
Organic oxygen compound
Organic oxide
Organohalogen compound
Organochloride
Hydrocarbon derivative
Organosulfur compound
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	0.31 g/L	ALOGPS
logP	2.29	ALOGPS
logP	2.64	ChemAxon
logS	-2.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	40.48 m³·mol⁻¹	ChemAxon
Polarizability	17.3 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0290000000-b6ee1e8835ceec2b8e16	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-2490000000-cf8d97bb1d5dabef7653	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ul9-6900000000-cdb635c642e9f86be543	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-4a283c6e33732a5e8f47	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0090000000-d5eab8175c7a20b5c26c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ik9-1790000000-bfb59581192f5f375d96	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

2733925

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-sulfonyl chloride (CHEM044617)

Structure for CHEM044617: 5-chlorothiophene-2-sulfonyl chloride