3-methylpyridine-4-sulfonic acid

• ChemBase ID: 799652
• Molecular Formular: C6H7NO3S
• Molecular Mass: 173.18968
• Monoisotopic Mass: 173.01466409
• SMILES: n1cc(c(cc1)S(=O)(=O)O)C
• Canonical SMILES: Cc1cnccc1S(=O)(=O)O
• InChI: InChI=1S/C6H7NO3S/c1-5-4-7-3-2-6(5)11(8,9)10/h2-4H,1H3,(H,8,9,10)
• InChIKey: YLZRQBQLRFXQPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpyridine-4-sulfonic acid
• IUPAC Traditional name: 3-methylpyridine-4-sulfonic acid
• Synonyms: 3-methylpyridine-4-sulfonic acid

Database IDs

• CAS Number: 14045-23-9

CALCULATED PROPERTIES

• Acid pKa: -5.141777
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9109616
• LogD (pH = 7.4): -1.9262863
• Log P: -1.7117573
• Molar Refractivity: 39.5648 cm^3
• Polarizability: 15.872268 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%