6-methylpyridine-3-sulfonic acid

• ChemBase ID: 67232
• Molecular Formular: C6H7NO3S
• Molecular Mass: 173.18968
• Monoisotopic Mass: 173.01466409
• SMILES: c1c(ccc(n1)C)S(=O)(=O)O
• Canonical SMILES: Cc1ccc(cn1)S(=O)(=O)O
• InChI: InChI=1S/C6H7NO3S/c1-5-2-3-6(4-7-5)11(8,9)10/h2-4H,1H3,(H,8,9,10)
• InChIKey: QFPGRDDFLCHSMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylpyridine-3-sulfonic acid
• IUPAC Traditional name: 6-methylpyridine-3-sulfonic acid
• Synonyms: 6-Methylpyridine-3-sulfonic acid

Database IDs

• CAS Number: 4808-69-9
• MDL Number: MFCD01646153
• PubChem SID: 162032968
• PubChem CID: 271587

CALCULATED PROPERTIES

• Acid pKa: -4.1690035
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.333847
• LogD (pH = 7.4): -2.3089032
• Log P: -2.5592725
• Molar Refractivity: 39.1151 cm^3
• Polarizability: 15.870393 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%