(4S)-4-hydroxy-4-(trifluoromethyl)oxan-2-one

• ChemBase编号: 281187
• 分子式: C6H7F3O3
• 平均质量: 184.1131896
• 单一同位素质量: 184.03472874
• SMILES: C([C@]1(CC(=O)OCC1)O)(F)(F)F
• Canonical SMILES: O=C1OCC[C@@](C1)(O)C(F)(F)F
• InChI: InChI=1S/C6H7F3O3/c7-6(8,9)5(11)1-2-12-4(10)3-5/h11H,1-3H2/t5-/m0/s1
• InChIKey: VYHQZPKSTHSAFN-YFKPBYRVSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-hydroxy-4-(trifluoromethyl)oxan-2-one
• IUPAC传统名: (4S)-4-hydroxy-4-(trifluoromethyl)oxan-2-one
• 别名: (4S)-4-hydroxy-4-(trifluoromethyl)tetrahydro-2H-pyran-2-one

登记号

• MDL号: MFCD11099907
• PubChem SID: 180666718
• PubChem CID: 23655660

理论计算性质

• Acid pKa: 10.905536
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.16937815
• LogD (pH = 7.4): 0.16924441
• Log P: 0.16937985
• 摩尔折射率: 31.7207 cm^3
• 极化性: 12.3030815 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.361

产品相关信息

• 纯度: 95%