6-hydroxy-5-sulfopyridine-3-carboxylic acid

• ChemBase ID: 248777
• Molecular Formular: C6H5NO6S
• Molecular Mass: 219.172
• Monoisotopic Mass: 218.98375789
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cnc1O)O
• Canonical SMILES: OC(=O)c1cnc(c(c1)S(=O)(=O)O)O
• InChI: InChI=1S/C6H5NO6S/c8-5-4(14(11,12)13)1-3(2-7-5)6(9)10/h1-2H,(H,7,8)(H,9,10)(H,11,12,13)
• InChIKey: LOMBJMRIKBCAFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-5-sulfopyridine-3-carboxylic acid
• IUPAC Traditional name: 6-hydroxy-5-sulfopyridine-3-carboxylic acid
• Synonyms: 6-hydroxy-5-sulfopyridine-3-carboxylic acid

Database IDs

• PubChem SID: 164304687
• PubChem CID: 71758589

CALCULATED PROPERTIES

• Acid pKa: -4.649192
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.5891988
• LogD (pH = 7.4): -5.1248503
• Log P: -1.8414426
• Molar Refractivity: 44.0742 cm^3
• Polarizability: 17.351248 Å^3
• Polar Surface Area: 124.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.649

Product Information

• Purity: 95%