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

• ChemBase ID: 95476
• Molecular Formular: C14H19F3NO7PS
• Molecular Mass: 433.3371306
• Monoisotopic Mass: 433.05719424
• SMILES: S(=O)(=O)(c1ccc(cc1)C)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)c1ccc(cc1)C
• InChI: InChI=1S/C14H19F3NO7PS/c1-5-25-12(19)13(14(15,16)17,26(20,23-3)24-4)18-27(21,22)11-8-6-10(2)7-9-11/h6-9,18H,5H2,1-4H3
• InChIKey: FZWWUMXNKPQYJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00789229
• PubChem SID: 162082125
• PubChem CID: 2779848

CALCULATED PROPERTIES

• Acid pKa: 10.283016
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.062731
• LogD (pH = 7.4): 3.0622184
• Log P: 3.0627375
• Molar Refractivity: 88.7466 cm^3
• Polarizability: 35.458378 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true