(4S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-one

• ChemBase编号: 797041
• 分子式: C5H6F2O4
• 平均质量: 168.0955464
• 单一同位素质量: 168.02341511
• SMILES: O1C(=O)C([C@H]([C@@H]1CO)O)(F)F
• Canonical SMILES: OC[C@@H]1OC(=O)C([C@H]1O)(F)F
• InChI: InChI=1S/C5H6F2O4/c6-5(7)3(9)2(1-8)11-4(5)10/h2-3,8-9H,1H2/t2-,3-/m0/s1
• InChIKey: FBXJTMLCLDWDQO-HRFVKAFMSA-N

名称和登记号

名称

• IUPAC标准名: (4S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-one
• IUPAC传统名: (4S,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-one
• 别名: (4S,5S)-3,3-Difluoro-4-hydroxy-5-(hydroxyMethyl)dihydrofuran-2(3H)-one

登记号

• CAS号: 166275-25-8

理论计算性质

• Acid pKa: 11.348637
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.631772
• LogD (pH = 7.4): -0.6318202
• Log P: -0.6317714
• 摩尔折射率: 27.5969 cm^3
• 极化性: 11.308267 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%