5-(Trifluoromethyl)-5H-thianthren-5-ium trifluoromethanesulfonate

• Catalog: OFC2648079790
• CAS: 2648079-79-0
• Category: Trifluoromethylation Agents
• Synonyms: S-(Trifluoromethyl)Thianthrenium Triflate
• Purity: 97%
• MDL Number: MFCD34186957

• IUPAC Name: trifluoromethanesulfonate;5-(trifluoromethyl)thianthren-5-ium
• InChI: InChI=1S/C13H8F3S2.CHF3O3S/c14-13(15,16)18-11-7-3-1-5-9(11)17-10-6-2-4-8-12(10)18;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)/q+1;/p-1
• InChI Key: NBRWDTIWUGMKSC-UHFFFAOYSA-M
• Isomeric SMILES: C1=CC=C2C(=C1)SC3=CC=CC=C3[S+]2C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-]

• Molecular Formula: C14H8F6O3S3
• Molecular Weight: 434.39

• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 0
• Exact Mass: 433.95397661 g/mol
• Monoisotopic Mass: 433.95397661 g/mol
• Topological Polar Surface Area: 91.9Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 428