4-(benzenesulfonyl)-1H-imidazole

• ChemBase ID: 248125
• Molecular Formular: C9H8N2O2S
• Molecular Mass: 208.23702
• Monoisotopic Mass: 208.03064851
• SMILES: S(=O)(=O)(c1nc[nH]c1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1c[nH]cn1)c1ccccc1
• InChI: InChI=1S/C9H8N2O2S/c12-14(13,9-6-10-7-11-9)8-4-2-1-3-5-8/h1-7H,(H,10,11)
• InChIKey: ZSBXNWIMUGYYGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzenesulfonyl)-1H-imidazole
• IUPAC Traditional name: 4-(benzenesulfonyl)-1H-imidazole
• Synonyms: 4-(benzenesulfonyl)-1H-imidazole

Database IDs

• PubChem SID: 164304035
• PubChem CID: 71187744

CALCULATED PROPERTIES

• Acid pKa: 8.620394
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4037374
• LogD (pH = 7.4): 1.3794874
• Log P: 1.404068
• Molar Refractivity: 52.8585 cm^3
• Polarizability: 21.224766 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.723

Product Information

• Purity: 95%