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

• ChemBase ID: 95477
• Molecular Formular: C20H31F3NO7PS
• Molecular Mass: 517.4966106
• Monoisotopic Mass: 517.15109463
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NC(P(=O)(OCC(C)C)OCC(C)C)(C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(P(=O)(OCC(C)C)OCC(C)C)(C(F)(F)F)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C20H31F3NO7PS/c1-7-29-18(25)19(20(21,22)23,24-33(27,28)17-10-8-16(6)9-11-17)32(26,30-12-14(2)3)31-13-15(4)5/h8-11,14-15,24H,7,12-13H2,1-6H3
• InChIKey: KREHTTSFYWSORW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00789323
• PubChem SID: 162082126
• PubChem CID: 2779849

CALCULATED PROPERTIES

• Acid pKa: 10.283015
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.5105186
• LogD (pH = 7.4): 5.510006
• Log P: 5.5105247
• Molar Refractivity: 116.235 cm^3
• Polarizability: 46.2707 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false