4-{[(2-chloroacetamido)carbonyl]amino}-3-fluorobenzene-1-sulfonyl fluoride

• ChemBase编号: 96055
• 分子式: C9H7ClF2N2O4S
• 平均质量: 312.6776864
• 单一同位素质量: 311.97831183
• SMILES: S(=O)(=O)(c1cc(c(cc1)NC(=O)NC(=O)CCl)F)F
• Canonical SMILES: ClCC(=O)NC(=O)Nc1ccc(cc1F)S(=O)(=O)F
• InChI: InChI=1S/C9H7ClF2N2O4S/c10-4-8(15)14-9(16)13-7-2-1-5(3-6(7)11)19(12,17)18/h1-3H,4H2,(H2,13,14,15,16)
• InChIKey: GNNVKHHIXMKUIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2-chloroacetamido)carbonyl]amino}-3-fluorobenzene-1-sulfonyl fluoride
• IUPAC传统名: 4-{[(2-chloroacetamido)carbonyl]amino}-3-fluorobenzenesulfonyl fluoride
• 别名: 4-({[(2-chloroacetyl)amino]carbonyl}amino)-3-fluorobenzenesulphonyl fluoride

登记号

• MDL号: MFCD01566702
• PubChem SID: 162082704
• PubChem CID: 2780899

理论计算性质

• Acid pKa: 9.394537
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2047238
• LogD (pH = 7.4): 1.2004622
• Log P: 1.2047784
• 摩尔折射率: 63.6924 cm^3
• 极化性: 24.183657 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true