4-[2-(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)ethyl]benzene-1-sulfonamide

• ChemBase编号: 41736
• 分子式: C12H18N2O4S2
• 平均质量: 318.41232
• 单一同位素质量: 318.07079907
• SMILES: S1(=O)(=O)CCN(CC1)CCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=S1(=O)CCN(CC1)CCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C12H18N2O4S2/c13-20(17,18)12-3-1-11(2-4-12)5-6-14-7-9-19(15,16)10-8-14/h1-4H,5-10H2,(H2,13,17,18)
• InChIKey: JPQDWGBHOAOVIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)ethyl]benzene-1-sulfonamide; 4-[2-(1,1-dioxo-1λ^6,4-thiomorpholin-4-yl)ethyl]benzene-1-sulfonamide
• IUPAC传统名: 4-[2-(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)ethyl]benzenesulfonamide; 4-[2-(1,1-dioxo-1λ^6,4-thiomorpholin-4-yl)ethyl]benzenesulfonamide
• 别名: 4-[2-(1,1-Dioxo-1lambda~6~,4-thiazinan-4-yl)ethyl] benzenesulfonamide; 4-[2-(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)ethyl]benzenesulfonamide

登记号

• MDL号: MFCD04125742
• PubChem SID: 162046499
• PubChem CID: 3818706

理论计算性质

• Acid pKa: 10.402997
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5327268
• LogD (pH = 7.4): -0.530721
• Log P: -0.53030866
• 摩尔折射率: 77.1154 cm^3
• 极化性: 31.611595 Å^3
• 极化表面积: 97.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 160 - 162 °C; 160-162°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%