6-hydroxypyridine-3-sulfonic acid

• ChemBase ID: 89252
• Molecular Formular: C5H5NO4S
• Molecular Mass: 175.1625
• Monoisotopic Mass: 174.99392865
• SMILES: n1cc(ccc1O)S(=O)(=O)O
• Canonical SMILES: Oc1ccc(cn1)S(=O)(=O)O
• InChI: InChI=1S/C5H5NO4S/c7-5-2-1-4(3-6-5)11(8,9)10/h1-3H,(H,6,7)(H,8,9,10)
• InChIKey: OCENUUORNQBOIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxypyridine-3-sulfonic acid
• IUPAC Traditional name: 6-hydroxypyridine-3-sulfonic acid
• Synonyms: 6-Hydroxy-3-pyridinesulphonic acid

Database IDs

• MDL Number: MFCD01574841
• PubChem SID: 162076134
• PubChem CID: 2762855

CALCULATED PROPERTIES

• Acid pKa: -4.5820336
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1490386
• LogD (pH = 7.4): -2.1492474
• Log P: -2.399989
• Molar Refractivity: 36.818 cm^3
• Polarizability: 14.819514 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true