2-sulfopyridine-4-carboxylic acid

• ChemBase ID: 294876
• Molecular Formular: C6H5NO5S
• Molecular Mass: 203.1726
• Monoisotopic Mass: 202.98884327
• SMILES: O=C(O)c1ccnc(S(=O)(=O)O)c1
• Canonical SMILES: OC(=O)c1ccnc(c1)S(=O)(=O)O
• InChI: InChI=1S/C6H5NO5S/c8-6(9)4-1-2-7-5(3-4)13(10,11)12/h1-3H,(H,8,9)(H,10,11,12)
• InChIKey: PLSRSBHZDGBYOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfopyridine-4-carboxylic acid
• IUPAC Traditional name: 2-sulfopyridine-4-carboxylic acid
• Synonyms: 2-Sulfoisonicotinic acid

Database IDs

• CAS Number: 18616-07-4
• PubChem SID: 180680407
• PubChem CID: 2762832

CALCULATED PROPERTIES

• Acid pKa: -3.6489978
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.1000133
• LogD (pH = 7.4): -5.5369096
• Log P: -2.1235816
• Molar Refractivity: 42.0933 cm^3
• Polarizability: 16.641796 Å^3
• Polar Surface Area: 104.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%