5-(Trifluoromethyl)-5H-dibenzo[b,d]thiophen-5-ium trifluoromethanesulfonate

• Catalog: OFC129946889-2
• CAS: 129946-88-9
• Category: Trifluoromethylation Agents
• Synonyms: S-(Trifluoromethyl)Dibenzothiophenium Trifluoromethanesulfonate
• Purity: 97%
• MDL Number: MFCD00236132

• IUPAC Name: trifluoromethanesulfonate;5-(trifluoromethyl)dibenzothiophen-5-ium
• InChI: InChI=1S/C13H8F3S.CHF3O3S/c14-13(15,16)17-11-7-3-1-5-9(11)10-6-2-4-8-12(10)17;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)/q+1;/p-1
• InChI Key: QXXHXTRTGZBOGD-UHFFFAOYSA-M
• Isomeric SMILES: C1=CC=C2C(=C1)C3=CC=CC=C3[S+]2C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-]
• EC Number: 627-294-9

• Molecular Formula: C14H8F6O3S2
• Molecular Weight: 402.33
• Storage: Keep in dark place, inert atmosphere, room temperature

• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 0
• Exact Mass: 401.98190543 g/mol
• Monoisotopic Mass: 401.98190543 g/mol
• Topological Polar Surface Area: 66.6Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 412