1-fluoro-4,6-dimethylpyridin-1-ium-2-sulfonate

• ChemBase ID: 93053
• Molecular Formular: C7H8FNO3S
• Molecular Mass: 205.2067232
• Monoisotopic Mass: 205.02089234
• SMILES: [n+]1(c(cc(cc1C)C)S(=O)(=O)[O-])F
• Canonical SMILES: Cc1cc(C)[n+](c(c1)S(=O)(=O)[O-])F
• InChI: InChI=1S/C7H8FNO3S/c1-5-3-6(2)9(8)7(4-5)13(10,11)12/h3-4H,1-2H3
• InChIKey: PCUDTDNTOMIWJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4,6-dimethylpyridin-1-ium-2-sulfonate
• IUPAC Traditional name: 1-fluoro-4,6-dimethylpyridin-1-ium-2-sulfonate
• Synonyms: N-Fluoro-4,6-dimethylpyridinium-2-sulphonate

Database IDs

• CAS Number: 147541-01-3
• MDL Number: MFCD00236127
• PubChem SID: 162079751
• PubChem CID: 2737313

CALCULATED PROPERTIES

• Acid pKa: -3.673429
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.082364336
• LogD (pH = 7.4): -0.082364336
• Log P: -2.1059656
• Molar Refractivity: 45.9081 cm^3
• Polarizability: 17.54288 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207-212(dec.)°C

Safety Information

• Storage Warning: Irritant