3-(3,4-dichlorophenyl)benzenesulfonyl Chloride - ≥95% , CAS No.731779-90-1

CAS: 731779-90-1 Cat. No.: D1052215 Molecular Weight: 321.6 PubChem CID: 3860823

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)S(=O)(=O)Cl)C2=CC(=C(C=C2)Cl)Cl
• IUPAC Name: 3-(3,4-dichlorophenyl)benzenesulfonyl chloride
• InChIKey: IGFBHZODFKDWRW-UHFFFAOYSA-N
• INCHI: 1S/C12H7Cl3O2S/c13-11-5-4-9(7-12(11)14)8-2-1-3-10(6-8)18(15,16)17/h1-7H
• Isomeric SMILES: C1=CC(=CC(=C1)S(=O)(=O)Cl)C2=CC(=C(C=C2)Cl)Cl
• PubChem CID: 3860823
• Molecular Weight: 321.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives
        • Level5 Chlorinated biphenyls
          • Level6 Polychlorinated biphenyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Chlorinated biphenyls
• Direct Parent: Polychlorinated biphenyls
• Alternative Parents: Benzenesulfonyl chlorides Dichlorobenzenes Aryl chlorides Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Polychlorinated biphenyl - Benzenesulfonyl chloride - Benzenesulfonyl group - 1,2-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Sulfonyl - Sulfonyl halide - Sulfonyl chloride - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organohalogen compound - Organic oxygen compound - Organochloride - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as polychlorinated biphenyls. These are organic compounds containing at least two chlorine atoms attached to either benzene ring of the biphenyl moiety.
• 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: 321.600 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 319.923 Da
• Monoisotopic Mass: 319.923 Da
• Topological Polar Surface Area: 42.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 379.000
• 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