Carbamic acid, ((phenylamino)sulfonyl)-, 2-chloroethyl ester , CAS No.87708-04-1

CAS: 87708-04-1 Cat. No.: C1246916 Molecular Weight: 278.71 PubChem CID: 2765590

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)NS(=O)(=O)NC(=O)OCCCl
• IUPAC Name: 2-chloroethyl N-(phenylsulfamoyl)carbamate
• InChIKey: SIMQGYXFQKZZHQ-UHFFFAOYSA-N
• INCHI: 1S/C9H11ClN2O4S/c10-6-7-16-9(13)12-17(14,15)11-8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,12,13)
• Isomeric SMILES: C1=CC=C(C=C1)NS(=O)(=O)NC(=O)OCCCl
• PubChem CID: 2765590
• Molecular Weight: 278.71

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Sulfanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Organic sulfuric acids and derivatives Organic carbonic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Sulfanilide - Organic sulfuric acid or derivatives - Carbonic acid derivative - Alkyl chloride - Organic oxide - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organic oxygen compound - Organohalogen compound - Organic nitrogen compound - Carbonyl group - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 278.710 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 278.013 Da
• Monoisotopic Mass: 278.013 Da
• Topological Polar Surface Area: 92.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 335.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1