diphenyl(trifluoromethyl)sulfanium trifluoromethanesulfonate - ≥97% , CAS No.147531-11-1

CAS: 147531-11-1 Cat. No.: D174313 Molecular Weight: 404.35 EC Number: 809-133-6 PubChem CID: 18401167

GRADE & PURITY ≥97%

Synonyms

DTXSID60593403 | DS-7584 | S-(Trifluoromethyl)diphenylsulfonium trifluoromethanesulfonate | AMY6667 | diphenyl(trifluoromethyl)sulfanium;trifluoromethanesulfonate | Diphenyltrifluoromethylsulfonium Triflate | DIPHENYL(TRIFLUOROMETHYL)SULFONIUM TRIFLUOROME

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

DTXSID60593403 | DS-7584 | S-(Trifluoromethyl)diphenylsulfonium trifluoromethanesulfonate | AMY6667 | diphenyl(trifluoromethyl)sulfanium;trifluoromethanesulfonate | Diphenyltrifluoromethylsulfonium Triflate | DIPHENYL(TRIFLUOROMETHYL)SULFONIUM TRIFLUOROME

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504768701
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768701
• Canonical Smiles: C1=CC=C(C=C1)[S+](C2=CC=CC=C2)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-]
• IUPAC Name: diphenyl(trifluoromethyl)sulfanium;trifluoromethanesulfonate
• InChIKey: YHEBUXDOUNWVNZ-UHFFFAOYSA-M
• INCHI: 1S/C13H10F3S.CHF3O3S/c14-13(15,16)17(11-7-3-1-4-8-11)12-9-5-2-6-10-12;2-1(3,4)8(5,6)7/h1-10H;(H,5,6,7)/q+1;/p-1
• Isomeric SMILES: C1=CC=C(C=C1)[S+](C2=CC=CC=C2)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-]
• PubChem CID: 18401167
• Molecular Weight: 404.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfonic acids and derivatives
      • Subclass Organosulfonic acids and derivatives
        • Level5 Alkanesulfonic acids and derivatives
          • Level6 Alkanesulfonic acids
            • Level7 Trifluoromethanesulfonates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfonic acids and derivatives
• Subclass: Organosulfonic acids and derivatives
• Intermediate Tree Nodes: Alkanesulfonic acids and derivatives - Alkanesulfonic acids
• Direct Parent: Trifluoromethanesulfonates
• Alternative Parents: Benzene and substituted derivatives Sulfonyls Organosulfonic acids Methanesulfonates Trihalomethanes Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides Organic cations
• Molecular Framework: Not available
• Substituents: Trifluoromethanesulfonate - Monocyclic benzene moiety - Benzenoid - Methanesulfonate - Organosulfonic acid - Sulfonyl - Trihalomethane - Organic oxide - Alkyl halide - Organosulfur compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organic oxygen compound - Hydrocarbon derivative - Halomethane - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethanesulfonates. These are alkanesulfonic acids, that contain a sulfonate group that is substituted with a trifluoromethyl 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

• Molecular Weight: 404.400 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 2
• Exact Mass: 403.998 Da
• Monoisotopic Mass: 403.998 Da
• Topological Polar Surface Area: 66.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 354.000
• 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: 2

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