ContaminantDB: Benzoyl chloride, 4-[[(2-methoxybenzoyl)amino]sulfonyl]-

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:36:34 UTC

Update Date

2016-11-09 01:22:51 UTC

Accession Number

CHEM043111

Identification

Common Name

Benzoyl chloride, 4-[[(2-methoxybenzoyl)amino]sulfonyl]-

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
N-[4-(Carbonochloridoyl)benzenesulfonyl]-2-methoxybenzene-1-carboximidate	Generator
N-[4-(Carbonochloridoyl)benzenesulphonyl]-2-methoxybenzene-1-carboximidate	Generator
N-[4-(Carbonochloridoyl)benzenesulphonyl]-2-methoxybenzene-1-carboximidic acid	Generator

Chemical Formula

C₁₅H₁₂ClNO₅S

Average Molecular Mass

353.770 g/mol

Monoisotopic Mass

353.012 g/mol

CAS Registry Number

816431-72-8

IUPAC Name

N-[4-(carboxy)benzenesulfonyl]-2-methoxybenzene-1-carboximidic acid

Traditional Name

N-[4-(carboxy)benzenesulfonyl]-2-methoxybenzenecarboximidic acid

SMILES

COC1=CC=CC=C1C(O)=NS(=O)(=O)C1=CC=C(C=C1)C(Cl)=O

InChI Identifier

InChI=1S/C15H12ClNO5S/c1-22-13-5-3-2-4-12(13)15(19)17-23(20,21)11-8-6-10(7-9-11)14(16)18/h2-9H,1H3,(H,17,19)

InChI Key

BSPWYRJWVCZIEF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
Benzoic acid or derivatives
Benzenesulfonyl group
Benzoyl
Phenol ether
Methoxybenzene
Phenoxy compound
Anisole
Alkyl aryl ether
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Ether
Acyl chloride
Acyl halide
Carboxylic acid derivative
Organic nitrogen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen 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	0.0082 g/L	ALOGPS
logP	2.47	ALOGPS
logP	2.82	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	5.87	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	93.03 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	86.35 m³·mol⁻¹	ChemAxon
Polarizability	32.8 Å³	ChemAxon
Number of Rings	2	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	splash10-0uxr-0069000000-ff7d8340c6d4cb4f78f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0k9i-0953000000-4879f8b8faa1e9699b16	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-5900000000-80e514dcb82442845f2e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0009000000-2c212d9bb2b3d22211f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0698000000-94a17932c1ecfffb9063	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052r-5940000000-abdd21cc9380e5e59e5b	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

11573931

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

Benzoyl chloride, 4-[[(2-methoxybenzoyl)amino]sulfonyl]- (CHEM043111)

Structure for CHEM043111: Benzoyl chloride, 4-[[(2-methoxybenzoyl)amino]sulfonyl]-