5-((4-Chlorobenzamido)methyl)thiophene-2-sulfonyl chloride - ≥95% , CAS No.166964-34-7

CAS: 166964-34-7 Cat. No.: M699948 Peso molecular: 350.2 PubChem CID: 2735713

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1C(=O)NCC2=CC=C(S2)S(=O)(=O)Cl)Cl
• IUPAC Name: 5-[[(4-chlorobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride
• InChIKey: HWAXMFYECKQLDX-UHFFFAOYSA-N
• INCHI: 1S/C12H9Cl2NO3S2/c13-9-3-1-8(2-4-9)12(16)15-7-10-5-6-11(19-10)20(14,17)18/h1-6H,7H2,(H,15,16)
• Isómeros SMILES: C1=CC(=CC=C1C(=O)NCC2=CC=C(S2)S(=O)(=O)Cl)Cl
• PubChem CID: 2735713
• Peso molecular: 350.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 4-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Benzoyl derivatives 2,5-disubstituted thiophenes Chlorobenzenes Aryl chlorides Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Heteroaromatic compounds Secondary carboxylic acid amides Hydrocarbon derivatives Organopnictogen compounds Organic oxides Organochlorides Organonitrogen compounds Organooxygen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - Benzamide - Benzoyl - Chlorobenzene - Halobenzene - 2,5-disubstituted thiophene - Aryl halide - Aryl chloride - Heteroaromatic compound - Thiophene - Sulfonyl - Sulfonyl halide - Sulfonyl chloride - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Carboxylic acid derivative - Organochloride - Organohalogen compound - Organosulfur compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the 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

Propiedades químicas y físicas

• Peso molecular: 350.200 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 348.94 Da
• Monoisotopic Mass: 348.94 Da
• Topological Polar Surface Area: 99.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 444.000
• 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