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

• ChemBase编号: 771024
• 分子式: C11H12F3NO4S
• 平均质量: 311.2774896
• 单一同位素质量: 311.04391353
• SMILES: S1(=O)(=O)N(Cc2cc(OC(F)(F)F)ccc2)CCOC1
• Canonical SMILES: FC(Oc1cccc(c1)CN1CCOCS1(=O)=O)(F)F
• InChI: InChI=1S/C11H12F3NO4S/c12-11(13,14)19-10-3-1-2-9(6-10)7-15-4-5-18-8-20(15,16)17/h1-3,6H,4-5,7-8H2
• InChIKey: JTRRSPVQVYIGEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.04257
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.958067
• LogD (pH = 7.4): 1.958067
• Log P: 1.958067
• 摩尔折射率: 59.9854 cm^3
• 极化性: 25.088045 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.73
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4