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

• ChemBase ID: 117390
• Molecular Formular: C9H10N2O2S
• Molecular Mass: 210.2529
• Monoisotopic Mass: 210.04629857
• SMILES: c1(S(=O)(=O)CC)nc2c([nH]1)cccc2
• Canonical SMILES: CCS(=O)(=O)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C9H10N2O2S/c1-2-14(12,13)9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3,(H,10,11)
• InChIKey: XIBYQDHWUOXOEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethanesulfonyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(ethanesulfonyl)-1H-1,3-benzodiazole
• Synonyms: 2-(ethylsulfonyl)-1H-benzimidazole

Database IDs

• MDL Number: MFCD03765403
• PubChem SID: 162102449
• PubChem CID: 303541

CALCULATED PROPERTIES

• Acid pKa: 6.3697233
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.245195
• LogD (pH = 7.4): 0.58838516
• Log P: 1.2930597
• Molar Refractivity: 53.111 cm^3
• Polarizability: 22.485563 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.366

Product Information

• Purity: 95+%