3'-(Trifluoromethyl)[1,1'-biphenyl]-4-sulfonyl chloride - ≥97% , CAS No.885267-96-9

CAS: 885267-96-9 Cat. No.: T1035013 EC Number: 691-887-9 PubChem CID: 16244690

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)C(F)(F)F)C2=CC=C(C=C2)S(=O)(=O)Cl
• IUPAC Name: 4-[3-(trifluoromethyl)phenyl]benzenesulfonyl chloride
• InChIKey: WJSSWLPZDVPLIK-UHFFFAOYSA-N
• INCHI: 1S/C13H8ClF3O2S/c14-20(18,19)12-6-4-9(5-7-12)10-2-1-3-11(8-10)13(15,16)17/h1-8H
• Isomeric SMILES: C1=CC(=CC(=C1)C(F)(F)F)C2=CC=C(C=C2)S(=O)(=O)Cl
• Alternate CAS: 885267-96-9
• PubChem CID: 16244690

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: Biphenyls and derivatives
• Alternative Parents: Trifluoromethylbenzenes Benzenesulfonyl chlorides Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Trifluoromethylbenzene - Benzenesulfonyl chloride - Benzenesulfonyl group - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Sulfonyl halide - Sulfonyl - Alkyl halide - Alkyl fluoride - Organosulfur compound - Organofluoride - Organic oxygen compound - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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: 320.710 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 319.989 Da
• Monoisotopic Mass: 319.989 Da
• Topological Polar Surface Area: 42.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 422.000
• 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