S-(2-chloroethyl) 4-(acetylamino)benzenesulfonothioate , CAS No.13700-06-6

CAS: 13700-06-6 Cat. No.: S949454 EC Number: 158-655-4 PubChem CID: 5154257

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)SCCCl
• IUPAC Name: N-[4-(2-chloroethylsulfanylsulfonyl)phenyl]acetamide
• InChIKey: KTWFVGIWJUUJCK-UHFFFAOYSA-N
• INCHI: 1S/C10H12ClNO3S2/c1-8(13)12-9-2-4-10(5-3-9)17(14,15)16-7-6-11/h2-5H,6-7H2,1H3,(H,12,13)
• Isomeric SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)SCCCl
• PubChem CID: 5154257

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Acetanilides
• Alternative Parents: N-acetylarylamines Benzenesulfonyl compounds Sulfonyls Acetamides Secondary carboxylic acid amides Sulfenyl compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acetanilide - N-acetylarylamine - Benzenesulfonyl group - N-arylamide - Sulfonyl - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Sulfenyl compound - Carboxylic acid derivative - Organic oxygen compound - Alkyl halide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl chloride - Carbonyl group - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.
• 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: 293.800 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 292.995 Da
• Monoisotopic Mass: 292.995 Da
• Topological Polar Surface Area: 96.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 345.000
• 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