2-phenylmethanesulfonyl-1H-1,3-benzodiazole

• ChemBase ID: 113382
• Molecular Formular: C14H12N2O2S
• Molecular Mass: 272.32228
• Monoisotopic Mass: 272.06194863
• SMILES: c1(S(=O)(=O)Cc2ccccc2)nc2c([nH]1)cccc2
• Canonical SMILES: O=S(=O)(c1nc2c([nH]1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C14H12N2O2S/c17-19(18,10-11-6-2-1-3-7-11)14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16)
• InChIKey: CCNODZZYRVNSFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylmethanesulfonyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-phenylmethanesulfonyl-1H-1,3-benzodiazole
• Synonyms: 2-(benzylsulfonyl)-1{H}-benzimidazole

Database IDs

• MDL Number: MFCD01056140
• PubChem SID: 162098548
• PubChem CID: 563345

CALCULATED PROPERTIES

• Acid pKa: 6.33016
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6086352
• LogD (pH = 7.4): 1.9426299
• Log P: 2.6607249
• Molar Refractivity: 72.975 cm^3
• Polarizability: 30.241978 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.641

Product Information

• Purity: 95+%