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

• ChemBase编号: 235894
• 分子式: C12H13F3N2O5S
• 平均质量: 354.3022296
• 单一同位素质量: 354.04972719
• SMILES: S(=O)(=O)(c1c(C(F)(F)F)cccc1)NC(C(=O)O)CCC(=O)N
• Canonical SMILES: NC(=O)CCC(C(=O)O)NS(=O)(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C12H13F3N2O5S/c13-12(14,15)7-3-1-2-4-9(7)23(21,22)17-8(11(19)20)5-6-10(16)18/h1-4,8,17H,5-6H2,(H2,16,18)(H,19,20)
• InChIKey: MKMYDGDMMJGGPJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06334885
• PubChem SID: 164291804
• PubChem CID: 3538718

理论计算性质

• Acid pKa: 3.2695436
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6444402
• LogD (pH = 7.4): -2.877335
• Log P: 0.56745535
• 摩尔折射率: 72.2774 cm^3
• 极化性: 28.098911 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): 0.322

产品相关信息

• 纯度: 95%