2,3,4,5,6-Pentafluorophenyl 3-(trifluoromethyl)benzenesulfonate , CAS No.885950-36-7

CAS: 885950-36-7 Cat. No.: P1014896 Peso molecular: 392.22 PubChem CID: 2783104

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC(=C1)S(=O)(=O)OC2=C(C(=C(C(=C2F)F)F)F)F)C(F)(F)F
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 3-(trifluoromethyl)benzenesulfonate
• InChIKey: UPUKINIZGPNNNQ-UHFFFAOYSA-N
• INCHI: 1S/C13H4F8O3S/c14-7-8(15)10(17)12(11(18)9(7)16)24-25(22,23)6-3-1-2-5(4-6)13(19,20)21/h1-4H
• Isómeros SMILES: C1=CC(=CC(=C1)S(=O)(=O)OC2=C(C(=C(C(=C2F)F)F)F)F)C(F)(F)F
• PubChem CID: 2783104
• Peso molecular: 392.22

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonate esters
• Alternative Parents: Trifluoromethylbenzenes Benzenesulfonyl compounds Arylsulfonic acids and derivatives Phenoxy compounds Fluorobenzenes Organosulfonic acid esters Aryl fluorides Sulfonyls Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonate ester - Trifluoromethylbenzene - Benzenesulfonyl group - Arylsulfonic acid or derivatives - Phenoxy compound - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Organosulfonic acid ester - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Alkyl fluoride - Organofluoride - Organohalogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzenesulfonate esters. These are arenesulfonate esters that result from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic acid.
• 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: 392.220 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 3
• Exact Mass: 391.975 Da
• Monoisotopic Mass: 391.975 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 547.000
• 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