2-methylpyridine-3-sulfonic acid

• ChemBase ID: 799650
• Molecular Formular: C6H7NO3S
• Molecular Mass: 173.18968
• Monoisotopic Mass: 173.01466409
• SMILES: n1c(c(ccc1)S(=O)(=O)O)C
• Canonical SMILES: Cc1ncccc1S(=O)(=O)O
• InChI: InChI=1S/C6H7NO3S/c1-5-6(11(8,9)10)3-2-4-7-5/h2-4H,1H3,(H,8,9,10)
• InChIKey: PHRNISIZSLWXBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpyridine-3-sulfonic acid
• IUPAC Traditional name: 2-methylpyridine-3-sulfonic acid
• Synonyms: 2-methylpyridine-3-sulfonic acid

Database IDs

• CAS Number: 858852-27-4

CALCULATED PROPERTIES

• Acid pKa: -4.022052
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3470125
• LogD (pH = 7.4): -2.3091214
• Log P: -2.5591133
• Molar Refractivity: 39.1151 cm^3
• Polarizability: 15.87155 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%