ethyl 2-benzenesulfonamido-2-(diethoxyphosphoryl)-3,3,3-trifluoropropanoate

• ChemBase ID: 95478
• Molecular Formular: C15H21F3NO7PS
• Molecular Mass: 447.3637106
• Monoisotopic Mass: 447.07284431
• SMILES: S(=O)(=O)(c1ccccc1)NC(P(=O)(OCC)OCC)(C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(P(=O)(OCC)OCC)(C(F)(F)F)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C15H21F3NO7PS/c1-4-24-13(20)14(15(16,17)18,27(21,25-5-2)26-6-3)19-28(22,23)12-10-8-7-9-11-12/h7-11,19H,4-6H2,1-3H3
• InChIKey: LFROJQPAFQLZFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-benzenesulfonamido-2-(diethoxyphosphoryl)-3,3,3-trifluoropropanoate
• IUPAC Traditional name: ethyl 2-benzenesulfonamido-2-(diethoxyphosphoryl)-3,3,3-trifluoropropanoate
• Synonyms: ethyl 2-(diethoxyphosphoryl)-3,3,3-trifluoro-2-[(phenylsulphonyl)amino]propanoate

Database IDs

• MDL Number: MFCD00829359
• PubChem SID: 162082127
• PubChem CID: 2779850

CALCULATED PROPERTIES

• Acid pKa: 10.064008
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.262488
• LogD (pH = 7.4): 3.2616396
• Log P: 3.2624989
• Molar Refractivity: 93.2026 cm^3
• Polarizability: 37.32067 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true