5-difluoromethanesulfonyl-1-ethyl-2-methyl-1H-1,3-benzodiazole

• ChemBase ID: 282688
• Molecular Formular: C11H12F2N2O2S
• Molecular Mass: 274.2869864
• Monoisotopic Mass: 274.05875507
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)CC)C)C(F)F
• Canonical SMILES: CCn1c(C)nc2c1ccc(c2)S(=O)(=O)C(F)F
• InChI: InChI=1S/C11H12F2N2O2S/c1-3-15-7(2)14-9-6-8(4-5-10(9)15)18(16,17)11(12)13/h4-6,11H,3H2,1-2H3
• InChIKey: KIEBAVVBHJODDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-difluoromethanesulfonyl-1-ethyl-2-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-difluoromethanesulfonyl-1-ethyl-2-methyl-1,3-benzodiazole
• Synonyms: 5-(difluoromethane)sulfonyl-1-ethyl-2-methyl-1H-1,3-benzodiazole

Database IDs

• MDL Number: MFCD00693019
• PubChem SID: 180668219
• PubChem CID: 2302831

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3703353
• LogD (pH = 7.4): 2.401509
• Log P: 2.4019225
• Molar Refractivity: 62.8393 cm^3
• Polarizability: 25.490704 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 2.111

Product Information

• Purity: 95%