4-({[(4-chlorophenyl)formamido]carbonyl}amino)-3-fluorobenzene-1-sulfonyl fluoride

• ChemBase编号: 96053
• 分子式: C14H9ClF2N2O4S
• 平均质量: 374.7470664
• 单一同位素质量: 373.9939619
• SMILES: S(=O)(=O)(c1ccc(c(c1)F)NC(=O)NC(=O)c1ccc(cc1)Cl)F
• Canonical SMILES: O=C(Nc1ccc(cc1F)S(=O)(=O)F)NC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H9ClF2N2O4S/c15-9-3-1-8(2-4-9)13(20)19-14(21)18-12-6-5-10(7-11(12)16)24(17,22)23/h1-7H,(H2,18,19,20,21)
• InChIKey: VODPVCKMGSNXMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(4-chlorophenyl)formamido]carbonyl}amino)-3-fluorobenzene-1-sulfonyl fluoride
• IUPAC传统名: 4-({[(4-chlorophenyl)formamido]carbonyl}amino)-3-fluorobenzenesulfonyl fluoride
• 别名: 4-({[(4-chlorobenzoyl)amino]carbonyl}amino)-3-fluorobenzene-1-sulphonyl fluoride

登记号

• MDL号: MFCD00174712
• PubChem SID: 162082702
• PubChem CID: 2780895

理论计算性质

• Acid pKa: 7.4716725
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1208544
• LogD (pH = 7.4): 2.8629255
• Log P: 3.1256537
• 摩尔折射率: 84.4145 cm^3
• 极化性: 31.553188 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