2-(propane-2-sulfonyl)-1H-1,3-benzodiazole

• ChemBase ID: 117392
• Molecular Formular: C10H12N2O2S
• Molecular Mass: 224.27948
• Monoisotopic Mass: 224.06194863
• SMILES: c1(S(=O)(=O)C(C)C)nc2c([nH]1)cccc2
• Canonical SMILES: CC(S(=O)(=O)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C10H12N2O2S/c1-7(2)15(13,14)10-11-8-5-3-4-6-9(8)12-10/h3-7H,1-2H3,(H,11,12)
• InChIKey: XMZCDRYNNPAJRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propane-2-sulfonyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(propane-2-sulfonyl)-1H-1,3-benzodiazole
• Synonyms: 2-(isopropylsulfonyl)-1H-benzimidazole

Database IDs

• MDL Number: MFCD16653134
• PubChem SID: 162102450
• PubChem CID: 33679468

CALCULATED PROPERTIES

• Acid pKa: 6.3454156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8114027
• LogD (pH = 7.4): 1.1488318
• Log P: 1.8618239
• Molar Refractivity: 57.4468 cm^3
• Polarizability: 24.326567 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.0

Product Information

• Purity: 95+%