3-(Chlorosulfonyl)-4-methylbenzoyl chloride - ≥95% , CAS No.547739-67-3

CAS: 547739-67-3 Cat. No.: C1293996 Peso molecular: 253.1 PubChem CID: 20646249

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=C(C=C1)C(=O)Cl)S(=O)(=O)Cl
• IUPAC Name: 3-chlorosulfonyl-4-methylbenzoyl chloride
• InChIKey: BSHLCKNAKRLVSS-UHFFFAOYSA-N
• INCHI: 1S/C8H6Cl2O3S/c1-5-2-3-6(8(9)11)4-7(5)14(10,12)13/h2-4H,1H3
• Isómeros SMILES: CC1=C(C=C(C=C1)C(=O)Cl)S(=O)(=O)Cl
• PubChem CID: 20646249
• Peso molecular: 253.1

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: Benzoic acids and derivatives Benzoyl derivatives Toluenes Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Acyl chlorides Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl chloride - Benzoic acid or derivatives - Benzoyl - Toluene - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Sulfonyl halide - Sulfonyl - Acyl chloride - Acyl halide - Organosulfur compound - Organooxygen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic 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: 253.100 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 251.941 Da
• Monoisotopic Mass: 251.941 Da
• Topological Polar Surface Area: 59.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 320.000
• 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