1-(2-chloro-4-methanesulfonyl-5-methylphenyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 22497
• 分子式: C13H16ClNO4S
• 平均质量: 317.78844
• 单一同位素质量: 317.04885668
• SMILES: N1(C(CCC1)C(=O)O)c1c(cc(c(c1)C)S(=O)(=O)C)Cl
• Canonical SMILES: OC(=O)C1CCCN1c1cc(C)c(cc1Cl)S(=O)(=O)C
• InChI: InChI=1S/C13H16ClNO4S/c1-8-6-11(9(14)7-12(8)20(2,18)19)15-5-3-4-10(15)13(16)17/h6-7,10H,3-5H2,1-2H3,(H,16,17)
• InChIKey: SRWRBFGKDXWYRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-4-methanesulfonyl-5-methylphenyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: 1-(2-chloro-4-methanesulfonyl-5-methylphenyl)pyrrolidine-2-carboxylic acid
• 别名: 1-[2-Chloro-5-methyl-4-(methylsulfonyl)phenyl]-pyrrolidine-2-carboxylic acid; 1-[2-Chloro-5-methyl-4-(methylsulphonyl)phenyl]pyrrolidine-2-carboxylic acid

登记号

• MDL号: MFCD09027743
• PubChem SID: 160985804
• PubChem CID: 44118815

理论计算性质

• Acid pKa: 3.4501772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09528276
• LogD (pH = 7.4): -1.2548741
• Log P: 2.1348014
• 摩尔折射率: 77.7071 cm^3
• 极化性: 30.195072 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 108-111°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false