ethyl 2-benzenesulfonamido-2-[bis(propan-2-yloxy)phosphoryl]-3,3,3-trifluoropropanoate

• ChemBase ID: 95474
• Molecular Formular: C17H25F3NO7PS
• Molecular Mass: 475.4168706
• Monoisotopic Mass: 475.10414444
• SMILES: P(=O)(C(NS(=O)(=O)c1ccccc1)(C(F)(F)F)C(=O)OCC)(OC(C)C)OC(C)C
• Canonical SMILES: CCOC(=O)C(P(=O)(OC(C)C)OC(C)C)(C(F)(F)F)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C17H25F3NO7PS/c1-6-26-15(22)16(17(18,19)20,29(23,27-12(2)3)28-13(4)5)21-30(24,25)14-10-8-7-9-11-14/h7-13,21H,6H2,1-5H3
• InChIKey: ZPZRFAPPQBGHPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-benzenesulfonamido-2-[bis(propan-2-yloxy)phosphoryl]-3,3,3-trifluoropropanoate
• IUPAC Traditional name: ethyl 2-benzenesulfonamido-2-(diisopropoxyphosphoryl)-3,3,3-trifluoropropanoate
• Synonyms: ethyl 2-(diisopropoxyphosphoryl)-3,3,3-trifluoro-2-[(phenylsulphonyl)amino]propanoate

Database IDs

• MDL Number: MFCD00829354
• PubChem SID: 162082123
• PubChem CID: 2779846

CALCULATED PROPERTIES

• Acid pKa: 10.064007
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.083477
• LogD (pH = 7.4): 4.0826287
• Log P: 4.083488
• Molar Refractivity: 102.0402 cm^3
• Polarizability: 40.920345 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true