1-(benzenesulfonyl)-1H-imidazole

• ChemBase ID: 294013
• Molecular Formular: C9H8N2O2S
• Molecular Mass: 208.23702
• Monoisotopic Mass: 208.03064851
• SMILES: O=S(=O)(n1ccnc1)c1ccccc1
• Canonical SMILES: O=S(=O)(n1cncc1)c1ccccc1
• InChI: InChI=1S/C9H8N2O2S/c12-14(13,11-7-6-10-8-11)9-4-2-1-3-5-9/h1-8H
• InChIKey: WOKXNHIYUMJTHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 46248-01-5
• MDL Number: MFCD00462565
• PubChem SID: 180679544
• PubChem CID: 555226

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7707815
• LogD (pH = 7.4): 0.7839771
• Log P: 0.7841498
• Molar Refractivity: 52.0331 cm^3
• Polarizability: 20.879932 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%