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

• ChemBase编号: 95474
• 分子式: C17H25F3NO7PS
• 平均质量: 475.4168706
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: ethyl 2-benzenesulfonamido-2-[bis(propan-2-yloxy)phosphoryl]-3,3,3-trifluoropropanoate
• IUPAC传统名: ethyl 2-benzenesulfonamido-2-(diisopropoxyphosphoryl)-3,3,3-trifluoropropanoate
• 别名: ethyl 2-(diisopropoxyphosphoryl)-3,3,3-trifluoro-2-[(phenylsulphonyl)amino]propanoate

登记号

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

理论计算性质

• Acid pKa: 10.064007
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.083477
• LogD (pH = 7.4): 4.0826287
• Log P: 4.083488
• 摩尔折射率: 102.0402 cm^3
• 极化性: 40.920345 Å^3
• 极化表面积: 108.0 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true