1-fluoro-6-(trifluoromethyl)pyridin-1-ium-2-sulfonate

• ChemBase ID: 93271
• Molecular Formular: C6H3F4NO3S
• Molecular Mass: 245.1515328
• Monoisotopic Mass: 244.97697684
• SMILES: [n+]1(c(cccc1C(F)(F)F)S(=O)(=O)[O-])F
• Canonical SMILES: F[n+]1c(cccc1S(=O)(=O)[O-])C(F)(F)F
• InChI: InChI=1S/C6H3F4NO3S/c7-6(8,9)4-2-1-3-5(11(4)10)15(12,13)14/h1-3H
• InChIKey: YRDNWLLASUEMBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01073544
• PubChem SID: 162079956
• PubChem CID: 2737620

CALCULATED PROPERTIES

• Acid pKa: -4.3331056
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5365429
• LogD (pH = 7.4): 0.5365429
• Log P: -1.4870583
• Molar Refractivity: 41.8771 cm^3
• Polarizability: 15.76172 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220(dec.)°C

Safety Information

• Storage Warning: Irritant/Keep Cold