3-Fluoro-5-(pentafluorosulfur)phenol - ≥98% , CAS No.1240257-72-0

CAS: 1240257-72-0 Cat. No.: F948556 Molecular Weight: 238.15 PubChem CID: 66523546

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C=C1F)S(F)(F)(F)(F)F)O
• IUPAC Name: 3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenol
• InChIKey: DCXIIYIPHWVVQA-UHFFFAOYSA-N
• INCHI: 1S/C6H4F6OS/c7-4-1-5(13)3-6(2-4)14(8,9,10,11)12/h1-3,13H
• Isomeric SMILES: C1=C(C=C(C=C1F)S(F)(F)(F)(F)F)O
• PubChem CID: 66523546
• Molecular Weight: 238.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Halophenols
        • Level5 Fluorophenols
          • Level6 M-fluorophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Halophenols
• Intermediate Tree Nodes: Fluorophenols
• Direct Parent: M-fluorophenols
• Alternative Parents: Fluorobenzenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Organosulfur compounds Organooxygen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-fluorophenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Halobenzene - Fluorobenzene - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organofluoride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as m-fluorophenols. These are fluorophenols carrying a iodine at the C3 position of the benzene ring.
• 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: 238.150 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 0
• Exact Mass: 237.989 Da
• Monoisotopic Mass: 237.989 Da
• Topological Polar Surface Area: 21.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 234.000
• 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