N-[bis(methylsulfanyl)methylidene]-4-chlorobenzene-1-sulfonamide , CAS No.13068-12-7

CAS: 13068-12-7 Cat. No.: N952351 Molecular Weight: 295.8 PubChem CID: 12228333

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CSC(=NS(=O)(=O)C1=CC=C(C=C1)Cl)SC
• IUPAC Name: N-[bis(methylsulfanyl)methylidene]-4-chlorobenzenesulfonamide
• InChIKey: ASEXGSBVONTDSP-UHFFFAOYSA-N
• INCHI: 1S/C9H10ClNO2S3/c1-14-9(15-2)11-16(12,13)8-5-3-7(10)4-6-8/h3-6H,1-2H3
• Isomeric SMILES: CSC(=NS(=O)(=O)C1=CC=C(C=C1)Cl)SC
• PubChem CID: 12228333
• Molecular Weight: 295.8

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Chlorobenzenes Aryl chlorides Sulfonyls Organosulfonic acids and derivatives Sulfenyl compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Sulfenyl compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Aromatic homomonocyclic compound
• Description: This compound 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.
• 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: 295.800 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 294.956 Da
• Monoisotopic Mass: 294.956 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 336.000
• 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