3-(2-Methyl-thiazol-4-yl)-benzenesulfonyl chloride - ≥95% , CAS No.66047-75-4

CAS: 66047-75-4 Cat. No.: M1064401 Peso molecular: 273.76 Número EC: 692-431-1 PubChem CID: 15560915

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: CC1=NC(=CS1)C2=CC(=CC=C2)S(=O)(=O)Cl
• IUPAC Name: 3-(2-methyl-1,3-thiazol-4-yl)benzenesulfonyl chloride
• InChIKey: ZZGWJBAJNLBBRB-UHFFFAOYSA-N
• INCHI: 1S/C10H8ClNO2S2/c1-7-12-10(6-15-7)8-3-2-4-9(5-8)16(11,13)14/h2-6H,1H3
• Isómeros SMILES: CC1=NC(=CS1)C2=CC(=CC=C2)S(=O)(=O)Cl
• PubChem CID: 15560915
• Peso molecular: 273.76

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzenesulfonyl compounds
        • Level5 Benzenesulfonyl halides
          • Level6 Benzenesulfonyl chlorides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Benzenesulfonyl halides
• Direct Parent: Benzenesulfonyl chlorides
• Alternative Parents: 2,4-disubstituted thiazoles Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonyl chloride - 2,4-disubstituted 1,3-thiazole - Azole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Sulfonyl halide - Sulfonyl - Thiazole - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Organosulfur compound - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzenesulfonyl chlorides. These are aromatic compounds containing a benzenesulfonyl group, where the sulfonyl moiety is singly boned to a chloride atom.
• 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: 273.800 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 272.968 Da
• Monoisotopic Mass: 272.968 Da
• Topological Polar Surface Area: 83.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 341.000
• 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