1-methylpyridin-1-ium-2-sulfonate

• ChemBase ID: 230626
• Molecular Formular: C6H7NO3S
• Molecular Mass: 173.18968
• Monoisotopic Mass: 173.01466409
• SMILES: S(=O)(=O)(c1[n+](C)cccc1)[O-]
• Canonical SMILES: C[n+]1ccccc1S(=O)(=O)[O-]
• InChI: InChI=1S/C6H7NO3S/c1-7-5-3-2-4-6(7)11(8,9)10/h2-5H,1H3
• InChIKey: YBNCNAMRNBKKMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylpyridin-1-ium-2-sulfonate
• IUPAC Traditional name: 1-methylpyridin-1-ium-2-sulfonate
• Synonyms: 1-methylpyridinium-2-sulfonate

Database IDs

• CAS Number: 4329-93-5
• MDL Number: MFCD00775931
• PubChem SID: 164286536
• PubChem CID: 3109004

CALCULATED PROPERTIES

• Acid pKa: -3.169948
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -5.093996
• LogD (pH = 7.4): -5.093996
• Log P: -3.9175973
• Molar Refractivity: 38.8106 cm^3
• Polarizability: 16.025108 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 67°C
• Hydrophobicity(logP): -6.6

Product Information

• Purity: 95%