Phenyl Trifluoromethyl Sulfone - ≥98%(GC) , CAS No.426-58-4

CAS: 426-58-4 Cat. No.: P160801 Molecular Weight: 210.17 EC Number: 811-109-5 PubChem CID: 555605

GRADE & PURITY ≥98%(GC)

Synonyms

MFCD00159083 | Phenyl trifluoromethyl sulfone | (Trifluoromethane)sulfonylbenzene | phenyltrifluoromethyl sulfone | trifluoromethylphenyl sulfone | Phenyl (trifluoromethyl) sulfone | DTXSID90879040 | (Trifluoromethyl) phenyl sulfone | SY056488 | trifluoro

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD00159083 | Phenyl trifluoromethyl sulfone | (Trifluoromethane)sulfonylbenzene | phenyltrifluoromethyl sulfone | trifluoromethylphenyl sulfone | Phenyl (trifluoromethyl) sulfone | DTXSID90879040 | (Trifluoromethyl) phenyl sulfone | SY056488 | trifluoro

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488190278
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190278
• Canonical Smiles: C1=CC=C(C=C1)S(=O)(=O)C(F)(F)F
• IUPAC Name: trifluoromethylsulfonylbenzene
• InChIKey: UPGBQYFXKAKWQC-UHFFFAOYSA-N
• INCHI: 1S/C7H5F3O2S/c8-7(9,10)13(11,12)6-4-2-1-3-5-6/h1-5H
• Isomeric SMILES: C1=CC=C(C=C1)S(=O)(=O)C(F)(F)F
• PubChem CID: 555605
• Molecular Weight: 210.17
• Reaxy-Rn: 1960949

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonyl compounds
• Alternative Parents: Sulfones Trihalomethanes Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl group - Sulfonyl - Sulfone - Trihalomethane - Organic oxygen compound - Organic oxide - Halomethane - Hydrocarbon derivative - Organosulfur compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl 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

• Refractive Index: 1.46
• Flash Point(°C): 101 °C
• Boil Point(°C): 203 °C
• Molecular Weight: 210.180 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 209.996 Da
• Monoisotopic Mass: 209.996 Da
• Topological Polar Surface Area: 42.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 256.000
• 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