4-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase编号: 429627
• 分子式: C11H11F4NO3S
• 平均质量: 313.2685528
• 单一同位素质量: 313.0395771
• SMILES: S1(=O)(=O)N(Cc2cc(C(F)(F)F)ccc2F)CCOC1
• Canonical SMILES: Fc1ccc(cc1CN1CCOCS1(=O)=O)C(F)(F)F
• InChI: InChI=1S/C11H11F4NO3S/c12-10-2-1-9(11(13,14)15)5-8(10)6-16-3-4-19-7-20(16,17)18/h1-2,5H,3-4,6-7H2
• InChIKey: UKKYCNKRAFIWQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-[2-fluoro-5-(trifluoromethyl)benzyl]-1,3,4-oxathiazinane 3,3-dioxide

理论计算性质

JChem

• Acid pKa: 19.04257
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.547506
• LogD (pH = 7.4): 1.547506
• Log P: 1.547506
• 摩尔折射率: 63.1052 cm^3
• 极化性: 24.18479 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.85
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 3