[(2R,3R)-3-(benzoyloxy)-4,4-difluoro-5-(methanesulfonyloxy)oxolan-2-yl]methyl benzoate

• ChemBase编号: 796639
• 分子式: C20H18F2O8S
• 平均质量: 456.4139264
• 单一同位素质量: 456.06904498
• SMILES: c1(C(=O)OC[C@H]2OC(C([C@@H]2OC(=O)c2ccccc2)(F)F)OS(=O)(=O)C)ccccc1
• Canonical SMILES: O=C(c1ccccc1)OC[C@H]1OC(C([C@@H]1OC(=O)c1ccccc1)(F)F)OS(=O)(=O)C
• InChI: InChI=1S/C20H18F2O8S/c1-31(25,26)30-19-20(21,22)16(29-18(24)14-10-6-3-7-11-14)15(28-19)12-27-17(23)13-8-4-2-5-9-13/h2-11,15-16,19H,12H2,1H3/t15-,16-,19?/m1/s1
• InChIKey: LIAQHZDWFACWFK-QNRNLVPOSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R)-3-(benzoyloxy)-4,4-difluoro-5-(methanesulfonyloxy)oxolan-2-yl]methyl benzoate
• IUPAC传统名: [(2R,3R)-3-(benzoyloxy)-4,4-difluoro-5-(methanesulfonyloxy)oxolan-2-yl]methyl benzoate
• 别名: ((2R,3R)-3-(Benzoyloxy)-4,4-difluoro-5-((Methylsulfonyl)oxy)tetrahydrofuran-2-yl)Methyl benzoate

登记号

• CAS号: 122111-11-9

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9555373
• LogD (pH = 7.4): 3.9555373
• Log P: 3.9555373
• 摩尔折射率: 101.0629 cm^3
• 极化性: 40.68842 Å^3
• 极化表面积: 105.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%