5-methylpyridine-3-sulfonic acid

• ChemBase ID: 286895
• Molecular Formular: C6H7NO3S
• Molecular Mass: 173.18968
• Monoisotopic Mass: 173.01466409
• SMILES: O=S(=O)(c1cc(C)cnc1)O
• Canonical SMILES: Cc1cncc(c1)S(=O)(=O)O
• InChI: InChI=1S/C6H7NO3S/c1-5-2-6(4-7-3-5)11(8,9)10/h2-4H,1H3,(H,8,9,10)
• InChIKey: GHCQNEIFBBBMQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylpyridine-3-sulfonic acid
• IUPAC Traditional name: 5-methylpyridine-3-sulfonic acid
• Synonyms: 5-Methylpyridine-3-sulfonic acid

Database IDs

• CAS Number: 4808-70-2
• MDL Number: MFCD00023571
• PubChem SID: 180672426
• PubChem CID: 2762464

CALCULATED PROPERTIES

• Acid pKa: -4.2937174
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9026263
• LogD (pH = 7.4): -1.926159
• Log P: -1.7114927
• Molar Refractivity: 39.5648 cm^3
• Polarizability: 15.870387 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%