(2-Bromoethyl)diphenylsulfonium trifluoromethanesulfonate - ≥97% , CAS No.247129-85-7

CAS: 247129-85-7 Cat. No.: B168994 Molecular Weight: 443.3 EC Number: 693-357-2

GRADE & PURITY ≥97%

Synonyms

Bromoethyl sulfonium trifluoromethanesulfonate | MFCD12546049 | SCHEMBL1830916 | (2-Bromoethyl)(diphenyl)sulfanium trifluoromethanesulfonate | (2-Bromoethyl)diphenylsulfonium Triflate | (2-BROMOETHYL)DIPHENYLSULFONIUM TRIFLUOROMETHANESULFONATE | DTXSID906

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

Reactant for: Sulfinylation reactions；Cyclization reactions；Annulation reactions

Specifications

Synonyms

Bromoethyl sulfonium trifluoromethanesulfonate | MFCD12546049 | SCHEMBL1830916 | (2-Bromoethyl)(diphenyl)sulfanium trifluoromethanesulfonate | (2-Bromoethyl)diphenylsulfonium Triflate | (2-BROMOETHYL)DIPHENYLSULFONIUM TRIFLUOROMETHANESULFONATE | DTXSID906

Specifications & Purity

≥97%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488200779
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200779
• Canonical Smiles: C1=CC=C(C=C1)[S+](CCBr)C2=CC=CC=C2.C(F)(F)(F)S(=O)(=O)[O-]
• IUPAC Name: 2-bromoethyl(diphenyl)sulfanium;trifluoromethanesulfonate
• InChIKey: SAXNFOVPRAUGNK-UHFFFAOYSA-M
• INCHI: 1S/C14H14BrS.CHF3O3S/c15-11-12-16(13-7-3-1-4-8-13)14-9-5-2-6-10-14;2-1(3,4)8(5,6)7/h1-10H,11-12H2;(H,5,6,7)/q+1;/p-1
• Isomeric SMILES: C1=CC=C(C=C1)[S+](CCBr)C2=CC=CC=C2.C(F)(F)(F)S(=O)(=O)[O-]
• WGK Germany: 3
• Molecular Weight: 443.3
• Reaxy-Rn: 8458234
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8458234&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 Organobromides Organic oxides Hydrocarbon derivatives Alkyl fluorides Alkyl bromides Organic cations
• Molecular Framework: Not available
• Substituents: Trifluoromethanesulfonate - Monocyclic benzene moiety - Benzenoid - Methanesulfonate - Organosulfonic acid - Sulfonyl - Trihalomethane - Organic oxide - Alkyl halide - Alkyl fluoride - Organosulfur compound - Organofluoride - Organobromide - Organohalogen compound - Alkyl bromide - 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

• Sensitivity: Air sensitive
• Melt Point(°C): 88.0 to 92.0 °C
• Molecular Weight: 443.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 441.952 Da
• Monoisotopic Mass: 441.952 Da
• Topological Polar Surface Area: 66.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 310.000
• 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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