Perfluorophenyl methanesulfonate - ≥95% , CAS No.161912-36-3

CAS: 161912-36-3 Cat. No.: P1068717 Molecular Weight: 262.16 PubChem CID: 2783233

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)OC1=C(C(=C(C(=C1F)F)F)F)F
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) methanesulfonate
• InChIKey: ARSIBVWMPYUPQT-UHFFFAOYSA-N
• INCHI: 1S/C7H3F5O3S/c1-16(13,14)15-7-5(11)3(9)2(8)4(10)6(7)12/h1H3
• Isomeric SMILES: CS(=O)(=O)OC1=C(C(=C(C(=C1F)F)F)F)F
• PubChem CID: 2783233
• Molecular Weight: 262.16

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenoxy compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxy compounds
• Alternative Parents: Fluorobenzenes Sulfonic acid esters Organosulfonic acid esters Aryl fluorides Sulfonyls Methanesulfonates Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Sulfonic acid ester - Organosulfonic acid ester - Organic sulfonic acid or derivatives - Methanesulfonate - Organosulfonic acid or derivatives - Sulfonyl - Organosulfur compound - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy group.
• 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

• Boil Point(°C): 76°/0.7mm
• Molecular Weight: 262.160 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 261.972 Da
• Monoisotopic Mass: 261.972 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 326.000
• 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