4-Bromo-3-(chlorosulfonyl)-5-fluorobenzoic acid - ≥97% , CAS No.1242338-82-4

CAS: 1242338-82-4 Cat. No.: B975763 Peso molecular: 317.520

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=C(C=C(C(=C1F)Br)S(=O)(=O)Cl)C(=O)O
• IUPAC Name: 4-bromo-3-chlorosulfonyl-5-fluorobenzoic acid
• InChIKey: ZHENKRVEZPNSSI-UHFFFAOYSA-N
• INCHI: 1S/C7H3BrClFO4S/c8-6-4(10)1-3(7(11)12)2-5(6)15(9,13)14/h1-2H,(H,11,12)
• Peso molecular: 317.520

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: 3-halobenzoic acids 4-halobenzoic acids Halobenzoic acids Benzoic acids Benzoyl derivatives Fluorobenzenes Bromobenzenes Aryl fluorides Aryl bromides Organosulfonic acids and derivatives Sulfonyls Sulfonyl chlorides Carboxylic acids Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Organooxygen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Benzenesulfonyl chloride - Halobenzoic acid or derivatives - Halobenzoic acid - 4-halobenzoic acid - 3-halobenzoic acid - Benzoic acid - Benzoic acid or derivatives - Benzoyl - Fluorobenzene - Halobenzene - Bromobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Sulfonyl - Sulfonyl halide - Sulfonyl chloride - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Organobromide - Organofluoride - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - 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: 317.520 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 315.861 Da
• Monoisotopic Mass: 315.861 Da
• Topological Polar Surface Area: 79.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 354.000
• 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