2-[(benzenesulfonyl)methyl]-1H-1,3-benzodiazole

• ChemBase ID: 230921
• Molecular Formular: C14H12N2O2S
• Molecular Mass: 272.32228
• Monoisotopic Mass: 272.06194863
• SMILES: S(=O)(=O)(Cc1nc2c([nH]1)cccc2)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H12N2O2S/c17-19(18,11-6-2-1-3-7-11)10-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16)
• InChIKey: KVUPWJMSALRLRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(benzenesulfonyl)methyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[(benzenesulfonyl)methyl]-1H-1,3-benzodiazole
• Synonyms: 2-Benzenesulfonylmethyl-1H-benzoimidazole

Database IDs

• CAS Number: 21094-70-2
• MDL Number: MFCD02044407
• PubChem SID: 164286831
• PubChem CID: 2384488

CALCULATED PROPERTIES

• Acid pKa: 10.395303
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2456772
• LogD (pH = 7.4): 2.3520715
• Log P: 2.3540199
• Molar Refractivity: 72.6627 cm^3
• Polarizability: 30.215881 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 1.492

Product Information

• Purity: 95%