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

• ChemBase编号: 419291
• 分子式: C10H10ClF2NO3S
• 平均质量: 297.7061064
• 单一同位素质量: 297.00379831
• SMILES: S1(=O)(=O)N(Cc2c(c(ccc2F)Cl)F)CCOC1
• Canonical SMILES: Fc1ccc(c(c1CN1CCOCS1(=O)=O)F)Cl
• InChI: InChI=1S/C10H10ClF2NO3S/c11-8-1-2-9(12)7(10(8)13)5-14-3-4-17-6-18(14,15)16/h1-2H,3-6H2
• InChIKey: SLBQUNANBZCXGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-chloro-2,6-difluorophenyl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-[(3-chloro-2,6-difluorophenyl)methyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-(3-chloro-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): 1.416404
• LogD (pH = 7.4): 1.416404
• Log P: 1.416404
• 摩尔折射率: 62.1527 cm^3
• 极化性: 24.56681 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: 1.57
• LOG S: -2.63
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 2