4-carbamoyl-2-[4-chloro-3-(trifluoromethyl)benzenesulfonamido]butanoic acid

• ChemBase编号: 235633
• 分子式: C12H12ClF3N2O5S
• 平均质量: 388.7472896
• 单一同位素质量: 388.01075483
• SMILES: S(=O)(=O)(NC(C(=O)O)CCC(=O)N)c1cc(C(F)(F)F)c(cc1)Cl
• Canonical SMILES: NC(=O)CCC(C(=O)O)NS(=O)(=O)c1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C12H12ClF3N2O5S/c13-8-2-1-6(5-7(8)12(14,15)16)24(22,23)18-9(11(20)21)3-4-10(17)19/h1-2,5,9,18H,3-4H2,(H2,17,19)(H,20,21)
• InChIKey: OBQXVMCPJCRGJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-carbamoyl-2-[4-chloro-3-(trifluoromethyl)benzenesulfonamido]butanoic acid
• IUPAC传统名: 4-carbamoyl-2-[4-chloro-3-(trifluoromethyl)benzenesulfonamido]butanoic acid
• 别名: 5-amino-2-({[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl}amino)-5-oxopentanoic acid

登记号

• MDL号: MFCD05269287
• PubChem SID: 164291543
• PubChem CID: 3473258

理论计算性质

• Acid pKa: 3.0467892
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2483245
• LogD (pH = 7.4): -2.3004851
• Log P: 1.1715001
• 摩尔折射率: 77.0822 cm^3
• 极化性: 30.115917 Å^3
• 极化表面积: 126.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.44

产品相关信息

• 纯度: 95%