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

• ChemBase编号: 830542
• 分子式: C11H14ClNO4S
• 平均质量: 291.75116
• 单一同位素质量: 291.03320661
• SMILES: S1(=O)(=O)N(CCOc2ccc(Cl)cc2)CCOC1
• Canonical SMILES: Clc1ccc(cc1)OCCN1CCOCS1(=O)=O
• InChI: InChI=1S/C11H14ClNO4S/c12-10-1-3-11(4-2-10)17-8-6-13-5-7-16-9-18(13,14)15/h1-4H,5-9H2
• InChIKey: CTTBKTJXUMOFTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-chlorophenoxy)ethyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-[2-(4-chlorophenoxy)ethyl]-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-[2-(4-chlorophenoxy)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): 1.0505767
• LogD (pH = 7.4): 1.0505767
• Log P: 1.0505767
• 摩尔折射率: 67.6595 cm^3
• 极化性: 27.47078 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: 1.53
• LOG S: -2.27
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4