ethyl 2-(diethoxyphosphoryl)-3,3,3-trifluoro-2-(4-methylbenzenesulfonamido)propanoate

• ChemBase ID: 95485
• Molecular Formular: C16H23F3NO7PS
• Molecular Mass: 461.3902906
• Monoisotopic Mass: 461.08849437
• SMILES: S(=O)(=O)(c1ccc(cc1)C)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)c1ccc(cc1)C
• InChI: InChI=1S/C16H23F3NO7PS/c1-5-25-14(21)15(16(17,18)19,28(22,26-6-2)27-7-3)20-29(23,24)13-10-8-12(4)9-11-13/h8-11,20H,5-7H2,1-4H3
• InChIKey: ISMJQLJMYXYGJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(diethoxyphosphoryl)-3,3,3-trifluoro-2-(4-methylbenzenesulfonamido)propanoate
• IUPAC Traditional name: ethyl 2-(diethoxyphosphoryl)-3,3,3-trifluoro-2-(4-methylbenzenesulfonamido)propanoate
• Synonyms: ethyl 2-(diethoxyphosphoryl)-3,3,3-trifluoro-2-{[(4-methylphenyl)sulphonyl]amino}propanoate

Database IDs

• MDL Number: MFCD00789227
• PubChem SID: 162082134
• PubChem CID: 2779859

CALCULATED PROPERTIES

• Acid pKa: 10.283016
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.762299
• LogD (pH = 7.4): 3.7617865
• Log P: 3.7623057
• Molar Refractivity: 98.2438 cm^3
• Polarizability: 39.050488 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true