pentafluoroanilinium trifluoromethanesulfonate

• ChemBase ID: 94967
• Molecular Formular: C7H2F8NO3S
• Molecular Mass: 332.1479056
• Monoisotopic Mass: 331.96276469
• SMILES: Fc1c(c(c(c(c1[NH2+])F)F)F)F.S(=O)(=O)(C(F)(F)F)[O-]
• Canonical SMILES: FC(S(=O)(=O)[O-])(F)F.Fc1c(F)c(F)c(c(c1F)[NH2+])F
• InChI: InChI=1S/C6H2F5N.CHF3O3S/c7-1-2(8)4(10)6(12)5(11)3(1)9;2-1(3,4)8(5,6)7/h12H2;(H,5,6,7)
• InChIKey: YFUMMJNKHHASQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluoroanilinium trifluoromethanesulfonate
• IUPAC Traditional name: pentafluoroanilinium triflate
• Synonyms: PFPAT; Pentafluorophenylammonium triflate; Pentafluorophenylammonium trifluoromethanesulphonate; Pentafluoroanilinium trifluoromethanesulphonate

Database IDs

• CAS Number: 912823-79-1
• MDL Number: MFCD08276416
• PubChem SID: 162081619
• PubChem CID: 44629800

CALCULATED PROPERTIES

• Acid pKa: 13.217694
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.8578296
• LogD (pH = 7.4): 1.857829
• Log P: 1.8578296
• Molar Refractivity: 42.0712 cm^3
• Polarizability: 11.021681 Å^3
• Polar Surface Area: 27.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300-302°C

Safety Information

• Storage Warning: Corrosive/Harmful