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

• ChemBase编号: 693584
• 分子式: C11H12F3NO3S
• 平均质量: 295.2780896
• 单一同位素质量: 295.04899891
• SMILES: S1(=O)(=O)N(Cc2cc(C(F)(F)F)ccc2)CCOC1
• Canonical SMILES: O=S1(=O)COCCN1Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H12F3NO3S/c12-11(13,14)10-3-1-2-9(6-10)7-15-4-5-18-8-19(15,16)17/h1-3,6H,4-5,7-8H2
• InChIKey: SIZUQAFETCDVFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(trifluoromethyl)phenyl]methyl}-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-{[3-(trifluoromethyl)phenyl]methyl}-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-[3-(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): 1.404804
• LogD (pH = 7.4): 1.404804
• Log P: 1.404804
• 摩尔折射率: 62.8888 cm^3
• 极化性: 24.298925 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: 1.35
• LOG S: -2.55
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 3