4-{3-[(4-chlorophenyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl}-3-fluorobenzene-1-sulfonyl fluoride

• ChemBase编号: 96056
• 分子式: C16H10ClF2NO4S2
• 平均质量: 417.8347064
• 单一同位素质量: 416.97078393
• SMILES: N1(c2ccc(cc2F)S(=O)(=O)F)C(=O)CC(C1=O)Sc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)SC1CC(=O)N(C1=O)c1ccc(cc1F)S(=O)(=O)F
• InChI: InChI=1S/C16H10ClF2NO4S2/c17-9-1-3-10(4-2-9)25-14-8-15(21)20(16(14)22)13-6-5-11(7-12(13)18)26(19,23)24/h1-7,14H,8H2
• InChIKey: PTODKUDLJSEHIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(4-chlorophenyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl}-3-fluorobenzene-1-sulfonyl fluoride
• IUPAC传统名: 4-{3-[(4-chlorophenyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl}-3-fluorobenzenesulfonyl fluoride
• 别名: 4-{3-[(4-chlorophenyl)thio]-2,5-dioxotetrahydro-1H-pyrrol-1-yl}-3-fluorobenzene-1-sulphonyl fluoride

登记号

• MDL号: MFCD00174716
• PubChem SID: 162082705
• PubChem CID: 2780901

理论计算性质

• Acid pKa: 10.9288435
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3871694
• LogD (pH = 7.4): 3.3870425
• Log P: 3.387171
• 摩尔折射率: 93.5775 cm^3
• 极化性: 36.53563 Å^3
• 极化表面积: 71.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true