2,8-Difluoro-5-(trifluoromethyl)-5H-dibenzo[b,d]thiophen-5-ium Trifluoromethanesulfonate - ≥98% , CAS No.1961266-44-3

CAS: 1961266-44-3 Cat. No.: D302677 Molecular Weight: 438.31 EC Number: 834-690-7 PubChem CID: 132274857

GRADE & PURITY ≥98%

Synonyms

Umemoto's Reagent II | 2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;trifluoromethanesulfonate | AS-74273 | Umemoto Reagent II | C14H6F8O3S2 | SY234680 | 2,8-Difluoro-5-(trifluoromethyl)-5H-dibenzo[b,d]thiophen-5-ium Triflate | D5335 | 4,12-difluo

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

Umemoto's Reagent II | 2, 8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;trifluoromethanesulfonate | AS-74273 | Umemoto Reagent II | C14H6F8O3S2 | SY234680 | 2, 8-Difluoro-5-(trifluoromethyl)-5H-dibenzo[b, d]thiophen-5-ium Triflate | D5335 | 4, 12-difluo

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged, Desiccated

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488202769
• Canonical Smiles: C1=CC2=C(C=C1F)C3=C([S+]2C(F)(F)F)C=CC(=C3)F.C(F)(F)(F)S(=O)(=O)[O-]
• IUPAC Name: 2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;trifluoromethanesulfonate
• InChIKey: WLVWCXRDONBKDB-UHFFFAOYSA-M
• INCHI: 1S/C13H6F5S.CHF3O3S/c14-7-1-3-11-9(5-7)10-6-8(15)2-4-12(10)19(11)13(16,17)18;2-1(3,4)8(5,6)7/h1-6H;(H,5,6,7)/q+1;/p-1
• Isomeric SMILES: C1=CC2=C(C=C1F)C3=C([S+]2C(F)(F)F)C=CC(=C3)F.C(F)(F)(F)S(=O)(=O)[O-]
• PubChem CID: 132274857
• Molecular Weight: 438.31

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: Benzenoids Aryl fluorides Sulfonyls Organosulfonic acids Methanesulfonates Trihalomethanes Organoheterocyclic compounds Organofluorides Organic salts Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Not available
• Substituents: Trifluoromethanesulfonate - Benzenoid - Aryl halide - Aryl fluoride - Sulfonyl - Organosulfonic acid - Methanesulfonate - Trihalomethane - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Halomethane - Hydrocarbon derivative - Organic salt - Organosulfur compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic 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: Moisture sensitive
• Molecular Weight: 438.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 0
• Exact Mass: 437.963 Da
• Monoisotopic Mass: 437.963 Da
• Topological Polar Surface Area: 66.600 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 463.000
• 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

XLogP3