2-methanesulfonyl-1H-1,3-benzodiazole

• ChemBase ID: 250440
• Molecular Formular: C8H8N2O2S
• Molecular Mass: 196.22632
• Monoisotopic Mass: 196.03064851
• SMILES: c1(S(=O)(=O)C)nc2c([nH]1)cccc2
• Canonical SMILES: CS(=O)(=O)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C8H8N2O2S/c1-13(11,12)8-9-6-4-2-3-5-7(6)10-8/h2-5H,1H3,(H,9,10)
• InChIKey: LEEMFGGMWJGRQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 57159-81-6
• MDL Number: MFCD00222073
• PubChem SID: 164306350
• PubChem CID: 303526

CALCULATED PROPERTIES

• Acid pKa: 6.394081
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.73863846
• LogD (pH = 7.4): 0.08795099
• Log P: 0.78406256
• Molar Refractivity: 48.4454 cm^3
• Polarizability: 20.645502 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.388

Product Information

• Purity: 95%