2-(1H-1,3-benzodiazol-2-yl)-2-methanesulfonylacetaldehyde

• ChemBase ID: 252469
• Molecular Formular: C10H10N2O3S
• Molecular Mass: 238.263
• Monoisotopic Mass: 238.04121319
• SMILES: c1(nc2c([nH]1)cccc2)C(S(=O)(=O)C)C=O
• Canonical SMILES: O=CC(S(=O)(=O)C)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C10H10N2O3S/c1-16(14,15)9(6-13)10-11-7-4-2-3-5-8(7)12-10/h2-6,9H,1H3,(H,11,12)
• InChIKey: CDMDPRCFRUTREL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)-2-methanesulfonylacetaldehyde
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)-2-methanesulfonylacetaldehyde
• Synonyms: 1H-benzimidazol-2-yl(methylsulfonyl)acetaldehyde

Database IDs

• MDL Number: MFCD08444339
• PubChem SID: 164308379
• PubChem CID: 16227235

CALCULATED PROPERTIES

• Acid pKa: 9.011672
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.07214323
• LogD (pH = 7.4): 0.06476146
• Log P: 0.07519544
• Molar Refractivity: 58.1888 cm^3
• Polarizability: 24.422266 Å^3
• Polar Surface Area: 79.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.385

Product Information

• Purity: 95%