pyridine-4-sulfonic acid

• ChemBase ID: 89683
• Molecular Formular: C5H5NO3S
• Molecular Mass: 159.1631
• Monoisotopic Mass: 158.99901403
• SMILES: n1ccc(cc1)S(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)c1ccncc1
• InChI: InChI=1S/C5H5NO3S/c7-10(8,9)5-1-3-6-4-2-5/h1-4H,(H,7,8,9)
• InChIKey: PTWLOSARXIJRRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine-4-sulfonic acid
• IUPAC Traditional name: pyridine-4-sulfonic acid
• Synonyms: 4-Pyridinesulfonic acid; Pyridine-4-sulphonic acid

Database IDs

• CAS Number: 5402-20-0
• MDL Number: MFCD00234082
• PubChem SID: 162076546
• PubChem CID: 221127

CALCULATED PROPERTIES

• Acid pKa: -5.4356184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4348392
• LogD (pH = 7.4): -2.4398532
• Log P: -2.2252133
• Molar Refractivity: 34.5236 cm^3
• Polarizability: 14.12562 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%