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

• ChemBase ID: 95475
• Molecular Formular: C13H17F3NO7PS
• Molecular Mass: 419.3105506
• Monoisotopic Mass: 419.04154418
• SMILES: S(=O)(=O)(c1ccccc1)NC(P(=O)(OC)OC)(C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(P(=O)(OC)OC)(C(F)(F)F)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C13H17F3NO7PS/c1-4-24-11(18)12(13(14,15)16,25(19,22-2)23-3)17-26(20,21)10-8-6-5-7-9-10/h5-9,17H,4H2,1-3H3
• InChIKey: UTGCLYNGVSQTEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00369227
• PubChem SID: 162082124
• PubChem CID: 2779847

CALCULATED PROPERTIES

• Acid pKa: 10.064009
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5629199
• LogD (pH = 7.4): 2.5620713
• Log P: 2.5629306
• Molar Refractivity: 83.7054 cm^3
• Polarizability: 33.734985 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true