2-(methanesulfonylmethyl)-1H-1,3-benzodiazole

• ChemBase ID: 250786
• Molecular Formular: C9H10N2O2S
• Molecular Mass: 210.2529
• Monoisotopic Mass: 210.04629857
• SMILES: c1(nc2c([nH]1)cccc2)CS(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C9H10N2O2S/c1-14(12,13)6-9-10-7-4-2-3-5-8(7)11-9/h2-5H,6H2,1H3,(H,10,11)
• InChIKey: WCWTYTQSZZWNEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methanesulfonylmethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(methanesulfonylmethyl)-1H-1,3-benzodiazole
• Synonyms: 2-[(methylsulfonyl)methyl]-1H-benzimidazole

Database IDs

• CAS Number: 24092-75-9
• MDL Number: MFCD07687272
• PubChem SID: 164306696
• PubChem CID: 7063878

CALCULATED PROPERTIES

• Acid pKa: 10.404605
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12921393
• LogD (pH = 7.4): 0.23752172
• Log P: 0.23949367
• Molar Refractivity: 53.1341 cm^3
• Polarizability: 22.494488 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.307

Product Information

• Purity: 95%