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

• ChemBase ID: 117391
• Molecular Formular: C10H12N2O2S
• Molecular Mass: 224.27948
• Monoisotopic Mass: 224.06194863
• SMILES: c1(S(=O)(=O)CCC)nc2c([nH]1)cccc2
• Canonical SMILES: CCCS(=O)(=O)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C10H12N2O2S/c1-2-7-15(13,14)10-11-8-5-3-4-6-9(8)12-10/h3-6H,2,7H2,1H3,(H,11,12)
• InChIKey: LKKXQVWWTQINKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986901
• PubChem SID: 162102475
• PubChem CID: 33679464

CALCULATED PROPERTIES

• Acid pKa: 6.3675814
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7674971
• LogD (pH = 7.4): 1.1101655
• Log P: 1.8155822
• Molar Refractivity: 57.635 cm^3
• Polarizability: 24.326597 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.808

Product Information

• Purity: 95+%