1-fluoro-5-(trifluoromethyl)pyridin-1-ium-2-sulfonate

• ChemBase ID: 100277
• Molecular Formular: C6H3F4NO3S
• Molecular Mass: 245.1515328
• Monoisotopic Mass: 244.97697684
• SMILES: [n+]1(c(ccc(c1)C(F)(F)F)S(=O)(=O)[O-])F
• Canonical SMILES: F[n+]1cc(ccc1S(=O)(=O)[O-])C(F)(F)F
• InChI: InChI=1S/C6H3F4NO3S/c7-6(8,9)4-1-2-5(11(10)3-4)15(12,13)14/h1-3H
• InChIKey: MEYCMYZKEHOPIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-5-(trifluoromethyl)pyridin-1-ium-2-sulfonate
• IUPAC Traditional name: 1-fluoro-5-(trifluoromethyl)pyridin-1-ium-2-sulfonate
• Synonyms: N-Fluoro-5-(trifluoromethyl)pyridinium-2-sulphonate

Database IDs

• CAS Number: 147541-08-0
• MDL Number: MFCD00236129
• PubChem SID: 162086910
• PubChem CID: 2737618

CALCULATED PROPERTIES

• Acid pKa: -4.3399234
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6165417
• LogD (pH = 7.4): 0.6165338
• Log P: -1.4070594
• Molar Refractivity: 41.9996 cm^3
• Polarizability: 15.758743 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant