ContaminantDB: Benzenesulfonyl chloride, 4-(acetylamino)-

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:08:06 UTC

Update Date

2016-11-09 01:14:02 UTC

Accession Number

CHEM009617

Identification

Common Name

Benzenesulfonyl chloride, 4-(acetylamino)-

Class

Small Molecule

Description

Asc has been investigated for the screening of Patients Undergoing Screening or Surveillance Colonoscopy.

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-Acetylsulphanilyl chloride	Generator
4-Acetamidobenzene sulfonyl chloride	MeSH
4-AAB-SC CPD	MeSH
N-[4-(Chlorosulfonyl)phenyl]ethanimidate	Generator
N-[4-(Chlorosulphonyl)phenyl]ethanimidate	Generator
N-[4-(Chlorosulphonyl)phenyl]ethanimidic acid	Generator

Chemical Formula

C₈H₈ClNO₃S

Average Molecular Mass

233.670 g/mol

Monoisotopic Mass

232.991 g/mol

CAS Registry Number

121-60-8

IUPAC Name

N-[4-(chlorosulfonyl)phenyl]ethanimidic acid

Traditional Name

N-[4-(chlorosulfonyl)phenyl]ethanimidic acid

SMILES

CC(O)=NC1=CC=C(C=C1)S(Cl)(=O)=O

InChI Identifier

InChI=1S/C8H8ClNO3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)

InChI Key

GRDXCFKBQWDAJH-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Acetanilides

Alternative Parents

Substituents

Acetanilide
Benzenesulfonyl chloride
Benzenesulfonyl group
N-acetylarylamine
N-arylamide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl chloride
Sulfonyl halide
Sulfonyl
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Carbonyl group
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organic oxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
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	0.22 g/L	ALOGPS
logP	1.16	ALOGPS
logP	1.88	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4.21	ChemAxon
pKa (Strongest Basic)	0.49	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.73 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	55.87 m³·mol⁻¹	ChemAxon
Polarizability	21.28 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	splash10-001i-0290000000-b7ae7377b4684a8e99cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001l-0590000000-77191b874f7774d8d3be	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kmi-4900000000-38f53e6168647492f3a9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0190000000-c190d90271effab3433d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0019-0970000000-1baf0f542868a3ffde0b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udr-1920000000-e6c10c53566341c536ae	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

DB12337

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

8481

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

Benzenesulfonyl chloride, 4-(acetylamino)- (CHEM009617)

Structure for CHEM009617: Benzenesulfonyl chloride, 4-(acetylamino)-