tert-butyl 3-(trifluoromethanesulfonyloxy)-2,5-dihydro-1H-pyrrole-1-carboxylate

• ChemBase编号: 292871
• 分子式: C10H14F3NO5S
• 平均质量: 317.2820696
• 单一同位素质量: 317.05447821
• SMILES: CC(C)(C)OC(=O)N1CC=C(C1)OS(=O)(=O)C(F)(F)F
• Canonical SMILES: O=C(N1CC=C(C1)OS(=O)(=O)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C10H14F3NO5S/c1-9(2,3)18-8(15)14-5-4-7(6-14)19-20(16,17)10(11,12)13/h4H,5-6H2,1-3H3
• InChIKey: FXWRRWKJFCPRBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-(trifluoromethanesulfonyloxy)-2,5-dihydro-1H-pyrrole-1-carboxylate
• IUPAC传统名: tert-butyl 3-(trifluoromethanesulfonyloxy)-2,5-dihydropyrrole-1-carboxylate
• 别名: tert-Butyl 3-(((trifluoromethyl)sulfonyl)oxy)-2,5-dihydro-1H-pyrrole-1-carboxylate

登记号

• CAS号: 630121-86-7
• PubChem SID: 180678402
• PubChem CID: 59648037

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2894342
• LogD (pH = 7.4): 2.2894342
• Log P: 2.2894342
• 摩尔折射率: 63.1333 cm^3
• 极化性: 24.726568 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%