5-(diethylsulfamoyl)-2-fluorobenzoic acid

• ChemBase编号: 236589
• 分子式: C11H14FNO4S
• 平均质量: 275.2965632
• 单一同位素质量: 275.06275715
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)F)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)C(=O)O)F)CC
• InChI: InChI=1S/C11H14FNO4S/c1-3-13(4-2)18(16,17)8-5-6-10(12)9(7-8)11(14)15/h5-7H,3-4H2,1-2H3,(H,14,15)
• InChIKey: YJYUHOQWDKTBSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(diethylsulfamoyl)-2-fluorobenzoic acid
• IUPAC传统名: 5-(diethylsulfamoyl)-2-fluorobenzoic acid
• 别名: 5-[(diethylamino)sulfonyl]-2-fluorobenzoic acid

登记号

• MDL号: MFCD02937018
• PubChem SID: 164292499
• PubChem CID: 773056

理论计算性质

• Acid pKa: 2.960704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.95772386
• LogD (pH = 7.4): -1.938545
• Log P: 1.5405295
• 摩尔折射率: 64.9791 cm^3
• 极化性: 25.130516 Å^3
• 极化表面积: 74.68 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: 161 - 163°C
• 疏水性(logP): 2.13

产品相关信息

• 纯度: 95%