2,4,6-Trichlorophenyl 2-phenylethenesulfonate , CAS No.1322270-45-0

CAS: 1322270-45-0 Cat. No.: T985131 Peso molecular: 363.65 PubChem CID: 5975420

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C=CS(=O)(=O)OC2=C(C=C(C=C2Cl)Cl)Cl
• IUPAC Name: (2,4,6-trichlorophenyl) (E)-2-phenylethenesulfonate
• InChIKey: MZOFHFZEKXZVQK-VOTSOKGWSA-N
• INCHI: 1S/C14H9Cl3O3S/c15-11-8-12(16)14(13(17)9-11)20-21(18,19)7-6-10-4-2-1-3-5-10/h1-9H/b7-6+
• Isómeros SMILES: C1=CC=C(C=C1)/C=C/S(=O)(=O)OC2=C(C=C(C=C2Cl)Cl)Cl
• PubChem CID: 5975420
• Peso molecular: 363.65

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Styrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Styrenes
• Alternative Parents: Phenoxy compounds Chlorobenzenes Sulfonic acid esters Organosulfonic acid esters Aryl chlorides Sulfonyls Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Styrene - Chlorobenzene - Halobenzene - Organosulfonic acid ester - Sulfonic acid ester - Aryl chloride - Aryl halide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 363.600 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 361.934 Da
• Monoisotopic Mass: 361.934 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 443.000
• 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