4-[(4-fluoro-3-methylphenyl)methyl]-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase编号: 516166
• 分子式: C11H14FNO3S
• 平均质量: 259.2971632
• 单一同位素质量: 259.06784253
• SMILES: S1(=O)(=O)N(Cc2cc(c(cc2)F)C)CCOC1
• Canonical SMILES: Fc1ccc(cc1C)CN1CCOCS1(=O)=O
• InChI: InChI=1S/C11H14FNO3S/c1-9-6-10(2-3-11(9)12)7-13-4-5-16-8-17(13,14)15/h2-3,6H,4-5,7-8H2,1H3
• InChIKey: PDDDYRYRXGKTAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluoro-3-methylphenyl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-[(4-fluoro-3-methylphenyl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-(4-fluoro-3-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): 1.1830789
• LogD (pH = 7.4): 1.1830789
• Log P: 1.1830789
• 摩尔折射率: 62.1727 cm^3
• 极化性: 24.500027 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: 1.29
• LOG S: -2.1
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 2