[2-(4-Chlorophenyl)phenyl]sulfonyl chloride - ≥95% , CAS No.887344-37-8

CAS: 887344-37-8 Cat. No.: C1048301 Molecular Weight: 287.2 PubChem CID: 3389718

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)S(=O)(=O)Cl
• IUPAC Name: 2-(4-chlorophenyl)benzenesulfonyl chloride
• InChIKey: FYMAPVBLPAOFMP-UHFFFAOYSA-N
• INCHI: 1S/C12H8Cl2O2S/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)17(14,15)16/h1-8H
• Isomeric SMILES: C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)S(=O)(=O)Cl
• PubChem CID: 3389718
• Molecular Weight: 287.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorinated biphenyls
• Alternative Parents: Benzenesulfonyl chlorides Chlorobenzenes Aryl chlorides Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorinated biphenyl - Benzenesulfonyl chloride - Benzenesulfonyl group - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Sulfonyl - Sulfonyl halide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - 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 chlorinated biphenyls. These are organic compounds containing at least one chlorine atom 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: 287.200 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 285.962 Da
• Monoisotopic Mass: 285.962 Da
• Topological Polar Surface Area: 42.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 342.000
• 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