4-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase编号: 744943
• 分子式: C11H11F4NO3S
• 平均质量: 313.2685528
• 单一同位素质量: 313.0395771
• SMILES: S1(=O)(=O)N(Cc2c(c(c(c(c2F)F)C)F)F)CCOC1
• Canonical SMILES: Fc1c(CN2CCOCS2(=O)=O)c(F)c(c(c1F)C)F
• InChI: InChI=1S/C11H11F4NO3S/c1-6-8(12)10(14)7(11(15)9(6)13)4-16-2-3-19-5-20(16,17)18/h2-5H2,1H3
• InChIKey: CMRMDRDVLBQXOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-(2,3,5,6-tetrafluoro-4-methylbenzyl)-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): 1.6111846
• LogD (pH = 7.4): 1.6111846
• Log P: 1.6111846
• 摩尔折射率: 62.8219 cm^3
• 极化性: 24.038263 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.01
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 2