1H-imidazole-4-sulfonamide

• ChemBase ID: 274999
• Molecular Formular: C3H5N3O2S
• Molecular Mass: 147.1557
• Monoisotopic Mass: 147.01024742
• SMILES: S(=O)(=O)(c1nc[nH]c1)N
• Canonical SMILES: NS(=O)(=O)c1nc[nH]c1
• InChI: InChI=1S/C3H5N3O2S/c4-9(7,8)3-1-5-2-6-3/h1-2H,(H,5,6)(H2,4,7,8)
• InChIKey: JAURKIVAGLWIBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-imidazole-4-sulfonamide
• IUPAC Traditional name: 1H-imidazole-4-sulfonamide
• Synonyms: 1H-imidazole-4-sulfonamide

Database IDs

• MDL Number: MFCD11870770
• PubChem SID: 164330909
• PubChem CID: 22747796

CALCULATED PROPERTIES

• Acid pKa: 8.753087
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.94625443
• LogD (pH = 7.4): -0.96164685
• Log P: -0.9447359
• Molar Refractivity: 31.4842 cm^3
• Polarizability: 12.597625 Å^3
• Polar Surface Area: 88.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234°C
• Hydrophobicity(logP): -0.845

Product Information

• Purity: 95%