4-hydroxypyridine-3-sulfonamide

• ChemBase ID: 76896
• Molecular Formular: C5H6N2O3S
• Molecular Mass: 174.17774
• Monoisotopic Mass: 174.00991306
• SMILES: n1cc(c(cc1)O)S(=O)(=O)N
• Canonical SMILES: Oc1ccncc1S(=O)(=O)N
• InChI: InChI=1S/C5H6N2O3S/c6-11(9,10)5-3-7-2-1-4(5)8/h1-3H,(H,7,8)(H2,6,9,10)
• InChIKey: RBJLOTUNDWHGJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxypyridine-3-sulfonamide
• IUPAC Traditional name: 4-hydroxypyridine-3-sulfonamide
• Synonyms: 4-Hydroxypyridine-3-sulphonic acid amide; 4-Hydroxypyridine-3-sulphonamide

Database IDs

• MDL Number: MFCD09864812
• PubChem SID: 162041795
• PubChem CID: 26369895

CALCULATED PROPERTIES

• Acid pKa: 8.369544
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9425234
• LogD (pH = 7.4): -0.98423964
• Log P: -0.94196117
• Molar Refractivity: 38.0399 cm^3
• Polarizability: 15.451145 Å^3
• Polar Surface Area: 93.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant