Diphenyl(vinyl)sulfonium trifluoromethanesulfonate - ≥97% , CAS No.247129-88-0

CAS: 247129-88-0 Cat. No.: E175884 Molecular Weight: 362.38 EC Number: 190-797-2

GRADE & PURITY ≥97%

Synonyms

A877818 | SY097546 | SCHEMBL1609167 | Diphenyl(vinyl)sulfonium Triflate | DIPHENYLVINYLSULFONIUM TRIFLATE | Diphenyl-vinyl-sulfonium triflate | MFCD22123284 | sulfonium, ethenyldiphenyl-, 1,1,1-trifluoromethanesulfonate (1:1) | AS-34239 | AMY34250 | Diphe

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A877818 | SY097546 | SCHEMBL1609167 | Diphenyl(vinyl)sulfonium Triflate | DIPHENYLVINYLSULFONIUM TRIFLATE | Diphenyl-vinyl-sulfonium triflate | MFCD22123284 | sulfonium, ethenyldiphenyl-, 1, 1, 1-trifluoromethanesulfonate (1:1) | AS-34239 | AMY34250 | Diphe

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488197840
• Canonical Smiles: C=C[S+](C1=CC=CC=C1)C2=CC=CC=C2.C(F)(F)(F)S(=O)(=O)[O-]
• IUPAC Name: ethenyl(diphenyl)sulfanium;trifluoromethanesulfonate
• InChIKey: OKDGDBRZMJNKLV-UHFFFAOYSA-M
• INCHI: 1S/C14H13S.CHF3O3S/c1-2-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14;2-1(3,4)8(5,6)7/h2-12H,1H2;(H,5,6,7)/q+1;/p-1
• Isomeric SMILES: C=C[S+](C1=CC=CC=C1)C2=CC=CC=C2.C(F)(F)(F)S(=O)(=O)[O-]
• Molecular Weight: 362.38
• Reaxy-Rn: 8456461
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8456461&ln=

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: 362.400 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 362.026 Da
• Monoisotopic Mass: 362.026 Da
• Topological Polar Surface Area: 66.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 314.000
• 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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