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

• ChemBase编号: 846114
• 分子式: C12H14F3NO3S
• 平均质量: 309.3046696
• 单一同位素质量: 309.06464897
• SMILES: S1(=O)(=O)N(Cc2cc(C(F)(F)F)ccc2C)CCOC1
• Canonical SMILES: Cc1ccc(cc1CN1CCOCS1(=O)=O)C(F)(F)F
• InChI: InChI=1S/C12H14F3NO3S/c1-9-2-3-11(12(13,14)15)6-10(9)7-16-4-5-19-8-20(16,17)18/h2-3,6H,4-5,7-8H2,1H3
• InChIKey: BNSSDISVUQVNOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-methyl-5-(trifluoromethyl)phenyl]methyl}-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-{[2-methyl-5-(trifluoromethyl)phenyl]methyl}-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-[2-methyl-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): 1.9182254
• LogD (pH = 7.4): 1.9182254
• Log P: 1.9182254
• 摩尔折射率: 67.93 cm^3
• 极化性: 26.028019 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: 1.81
• LOG S: -3.12
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 3