1-fluoro-4,6-bis(trifluoromethyl)pyridin-1-ium-2-sulfonate

• ChemBase ID: 93163
• Molecular Formular: C7H2F7NO3S
• Molecular Mass: 313.1495024
• Monoisotopic Mass: 312.96436147
• SMILES: [n+]1(c(cc(cc1C(F)(F)F)C(F)(F)F)S(=O)(=O)[O-])F
• Canonical SMILES: F[n+]1c(cc(cc1S(=O)(=O)[O-])C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C7H2F7NO3S/c8-6(9,10)3-1-4(7(11,12)13)15(14)5(2-3)19(16,17)18/h1-2H
• InChIKey: LWZRPYZXABAHFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4,6-bis(trifluoromethyl)pyridin-1-ium-2-sulfonate
• IUPAC Traditional name: 1-fluoro-4,6-bis(trifluoromethyl)pyridin-1-ium-2-sulfonate
• Synonyms: N-Fluoro-4,6-bis(trifluoromethyl)pyridinium-2-sulphonate

Database IDs

• CAS Number: 147541-03-5
• MDL Number: MFCD00236131
• PubChem SID: 162079848
• PubChem CID: 2737291

CALCULATED PROPERTIES

• Acid pKa: -4.4388537
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4143914
• LogD (pH = 7.4): 1.4143914
• Log P: -0.60920984
• Molar Refractivity: 47.8508 cm^3
• Polarizability: 17.622883 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-174(dec.)°C

Safety Information

• Storage Warning: Irritant