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

• ChemBase编号: 426447
• 分子式: C11H13ClFNO3S
• 平均质量: 293.7422232
• 单一同位素质量: 293.02887018
• SMILES: S1(=O)(=O)N(Cc2c(c(ccc2Cl)C)F)CCOC1
• Canonical SMILES: Clc1ccc(c(c1CN1CCOCS1(=O)=O)F)C
• InChI: InChI=1S/C11H13ClFNO3S/c1-8-2-3-10(12)9(11(8)13)6-14-4-5-17-7-18(14,15)16/h2-3H,4-7H2,1H3
• InChIKey: KXUAESHCZUINSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-(6-chloro-2-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): 1.7871236
• LogD (pH = 7.4): 1.7871236
• Log P: 1.7871236
• 摩尔折射率: 66.9775 cm^3
• 极化性: 26.45568 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: 1.44
• LOG S: -2.9
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 2