2-{[(2,4-dimethylphenyl)carbamoyl]methanesulfinyl}acetic acid

• ChemBase编号: 31602
• 分子式: C12H15NO4S
• 平均质量: 269.3168
• 单一同位素质量: 269.07217897
• SMILES: S(=O)(CC(=O)Nc1c(cc(cc1)C)C)CC(=O)O
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CS(=O)CC(=O)O
• InChI: InChI=1S/C12H15NO4S/c1-8-3-4-10(9(2)5-8)13-11(14)6-18(17)7-12(15)16/h3-5H,6-7H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: DTDOMFXWCIYLSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2,4-dimethylphenyl)carbamoyl]methanesulfinyl}acetic acid
• IUPAC传统名: {[(2,4-dimethylphenyl)carbamoyl]methanesulfinyl}acetic acid
• 别名: [(2,4-Dimethyl-phenylcarbamoyl)-methanesulfinyl]-acetic acid

登记号

• MDL号: MFCD08690180
• PubChem SID: 160994909
• PubChem CID: 18525077

理论计算性质

• Acid pKa: 3.7600954
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.81841403
• LogD (pH = 7.4): -2.3619556
• Log P: 0.9223809
• 摩尔折射率: 71.0875 cm^3
• 极化性: 26.610435 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false