(E)-2-(2-chlorophenyl)ethene-1-sulfonyl chloride - ≥95% , CAS No.335281-13-5

CAS: 335281-13-5 Cat. No.: E1275247 Molecular Weight: 237.11 EC Number: 844-126-1 PubChem CID: 23469515

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)C=CS(=O)(=O)Cl)Cl
• IUPAC Name: (E)-2-(2-chlorophenyl)ethenesulfonyl chloride
• InChIKey: AUJUFTDORPTZBS-AATRIKPKSA-N
• INCHI: 1S/C8H6Cl2O2S/c9-8-4-2-1-3-7(8)5-6-13(10,11)12/h1-6H/b6-5+
• Isomeric SMILES: C1=CC=C(C(=C1)/C=C/S(=O)(=O)Cl)Cl
• PubChem CID: 23469515
• Molecular Weight: 237.11

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Styrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Styrenes
• Alternative Parents: Chlorobenzenes Aryl chlorides Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Styrene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Sulfonyl - Sulfonyl halide - Sulfonyl chloride - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic oxygen compound - Organosulfur compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene 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: 237.100 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 235.947 Da
• Monoisotopic Mass: 235.947 Da
• Topological Polar Surface Area: 42.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 279.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1