ethyl 2-[bis(propan-2-yloxy)phosphoryl]-3,3,3-trifluoro-2-(4-methylbenzenesulfonamido)propanoate

• ChemBase ID: 95486
• Molecular Formular: C18H27F3NO7PS
• Molecular Mass: 489.4434506
• Monoisotopic Mass: 489.1197945
• SMILES: P(=O)(C(NS(=O)(=O)c1ccc(cc1)C)(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)c1ccc(cc1)C
• InChI: InChI=1S/C18H27F3NO7PS/c1-7-27-16(23)17(18(19,20)21,30(24,28-12(2)3)29-13(4)5)22-31(25,26)15-10-8-14(6)9-11-15/h8-13,22H,7H2,1-6H3
• InChIKey: QJSSNFLGZAWCKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00789228
• PubChem SID: 162082135
• PubChem CID: 2779860

CALCULATED PROPERTIES

• Acid pKa: 10.283015
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.583288
• LogD (pH = 7.4): 4.5827756
• Log P: 4.583295
• Molar Refractivity: 107.0814 cm^3
• Polarizability: 42.655346 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true