2-[(3,5-dimethoxyphenyl)methanesulfonyl]-1H-1,3-benzodiazole

• ChemBase ID: 115743
• Molecular Formular: C16H16N2O4S
• Molecular Mass: 332.37424
• Monoisotopic Mass: 332.083078
• SMILES: c1(S(=O)(=O)Cc2cc(cc(c2)OC)OC)nc2c([nH]1)cccc2
• Canonical SMILES: COc1cc(OC)cc(c1)CS(=O)(=O)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H16N2O4S/c1-21-12-7-11(8-13(9-12)22-2)10-23(19,20)16-17-14-5-3-4-6-15(14)18-16/h3-9H,10H2,1-2H3,(H,17,18)
• InChIKey: VIEWPNZEINLZEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,5-dimethoxyphenyl)methanesulfonyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[(3,5-dimethoxyphenyl)methanesulfonyl]-1H-1,3-benzodiazole
• Synonyms: 2-[(3,5-dimethoxybenzyl)sulfonyl]-1H-benzimidazole

Database IDs

• MDL Number: MFCD11986725
• PubChem SID: 162101365
• PubChem CID: 33678212

CALCULATED PROPERTIES

• Acid pKa: 6.330136
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.29329
• LogD (pH = 7.4): 1.6272793
• Log P: 2.3453825
• Molar Refractivity: 85.9014 cm^3
• Polarizability: 35.2732 Å^3
• Polar Surface Area: 81.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.664

Product Information

• Purity: 95+%