4-[(2,6-difluorophenyl)methyl]-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase编号: 743389
• 分子式: C10H11F2NO3S
• 平均质量: 263.2610464
• 单一同位素质量: 263.04277066
• SMILES: S1(=O)(=O)N(Cc2c(F)cccc2F)CCOC1
• Canonical SMILES: Fc1cccc(c1CN1CCOCS1(=O)=O)F
• InChI: InChI=1S/C10H11F2NO3S/c11-9-2-1-3-10(12)8(9)6-13-4-5-16-7-17(13,14)15/h1-3H,4-7H2
• InChIKey: SDEIGJXLNAEKNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,6-difluorophenyl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-[(2,6-difluorophenyl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-(2,6-difluorobenzyl)-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): 0.8123594
• LogD (pH = 7.4): 0.8123594
• Log P: 0.8123594
• 摩尔折射率: 57.3479 cm^3
• 极化性: 22.562822 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: 0.92
• LOG S: -1.83
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 2