ContaminantDB: 2-chloro-3-(phenylsulphonyl)acrylonitrile

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:58:36 UTC

Update Date

2016-11-09 01:22:56 UTC

Accession Number

CHEM043493

Identification

Common Name

2-chloro-3-(phenylsulphonyl)acrylonitrile

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
(2Z)-3-(Benzenesulphonyl)-2-chloroprop-2-enenitrile	Generator

Chemical Formula

C₉H₆ClNO₂S

Average Molecular Mass

227.660 g/mol

Monoisotopic Mass

226.981 g/mol

CAS Registry Number

60736-58-5

IUPAC Name

(2Z)-3-(benzenesulfonyl)-2-chloroprop-2-enenitrile

Traditional Name

(2Z)-3-(benzenesulfonyl)-2-chloroprop-2-enenitrile

SMILES

[H]\C(=C(\Cl)C#N)S(=O)(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C9H6ClNO2S/c10-8(6-11)7-14(12,13)9-4-2-1-3-5-9/h1-5,7H/b8-7-

InChI Key

ZIZQOIFYBUUDKK-FPLPWBNLSA-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
Sulfonyl
Sulfone
Chloroalkene
Haloalkene
Vinyl halide
Vinyl chloride
Nitrile
Carbonitrile
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Organochloride
Organohalogen 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	0.072 g/L	ALOGPS
logP	1.98	ALOGPS
logP	1.59	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	15.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.93 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	54.68 m³·mol⁻¹	ChemAxon
Polarizability	20.19 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-004l-0490000000-f7f1571698835fcd566a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-4390000000-bace3a732d2b76226fc8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0i03-9100000000-12f3a0be34d1d48626e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-63c6645867db7c087fa1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004r-0490000000-fc98f091da424f4cf229	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f79-9310000000-89942c66050adec95b3c	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

6504547

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-chloro-3-(phenylsulphonyl)acrylonitrile (CHEM043493)

Structure for CHEM043493: 2-chloro-3-(phenylsulphonyl)acrylonitrile