4-[2-(2-chloro-4-methylphenoxy)ethyl]-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase编号: 788469
• 分子式: C12H16ClNO4S
• 平均质量: 305.77774
• 单一同位素质量: 305.04885668
• SMILES: S1(=O)(=O)N(CCOc2c(cc(cc2)C)Cl)CCOC1
• Canonical SMILES: Cc1ccc(c(c1)Cl)OCCN1CCOCS1(=O)=O
• InChI: InChI=1S/C12H16ClNO4S/c1-10-2-3-12(11(13)8-10)18-7-5-14-4-6-17-9-19(14,15)16/h2-3,8H,4-7,9H2,1H3
• InChIKey: ZXPKABUPGXMIIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-chloro-4-methylphenoxy)ethyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-[2-(2-chloro-4-methylphenoxy)ethyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-[2-(2-chloro-4-methylphenoxy)ethyl]-1,3,4-oxathiazinane 3,3-dioxide

理论计算性质

JChem

• Acid pKa: 19.042923
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5639981
• LogD (pH = 7.4): 1.5639981
• Log P: 1.5639981
• 摩尔折射率: 72.7007 cm^3
• 极化性: 29.246685 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.84
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4