1,3-diethyl 2-difluoromethanesulfonamidopropanedioate

• ChemBase ID: 274113
• Molecular Formular: C8H13F2NO6S
• Molecular Mass: 289.2537264
• Monoisotopic Mass: 289.04316458
• SMILES: S(=O)(=O)(NC(C(=O)OCC)C(=O)OCC)C(F)F
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)NS(=O)(=O)C(F)F
• InChI: InChI=1S/C8H13F2NO6S/c1-3-16-6(12)5(7(13)17-4-2)11-18(14,15)8(9)10/h5,8,11H,3-4H2,1-2H3
• InChIKey: CCZCVEXLVUEBOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-difluoromethanesulfonamidopropanedioate
• IUPAC Traditional name: 1,3-diethyl 2-difluoromethanesulfonamidopropanedioate
• Synonyms: 1,3-diethyl 2-(difluoromethane)sulfonamidopropanedioate

Database IDs

• MDL Number: MFCD12094355
• PubChem SID: 164330023
• PubChem CID: 43624423

CALCULATED PROPERTIES

• Acid pKa: 4.6425
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4549377
• LogD (pH = 7.4): -1.1690611
• Log P: 0.7646932
• Molar Refractivity: 54.4653 cm^3
• Polarizability: 22.372585 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.026

Product Information

• Purity: 95%