2-{[(2-ethyl-6-methylphenyl)carbamoyl]methanesulfinyl}acetic acid

• ChemBase编号: 31601
• 分子式: C13H17NO4S
• 平均质量: 283.34338
• 单一同位素质量: 283.08782903
• SMILES: S(=O)(CC(=O)Nc1c(cccc1CC)C)CC(=O)O
• Canonical SMILES: CCc1cccc(c1NC(=O)CS(=O)CC(=O)O)C
• InChI: InChI=1S/C13H17NO4S/c1-3-10-6-4-5-9(2)13(10)14-11(15)7-19(18)8-12(16)17/h4-6H,3,7-8H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: ZEGSRXNCEAUFKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-ethyl-6-methylphenyl)carbamoyl]methanesulfinyl}acetic acid
• IUPAC传统名: {[(2-ethyl-6-methylphenyl)carbamoyl]methanesulfinyl}acetic acid
• 别名: [(2-Ethyl-6-methyl-phenylcarbamoyl)-methanesulfinyl]-acetic acid

登记号

• MDL号: MFCD08690179
• PubChem SID: 160994908
• PubChem CID: 18525074

理论计算性质

• Acid pKa: 3.7588701
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.37502933
• LogD (pH = 7.4): -1.9179391
• Log P: 1.3669496
• 摩尔折射率: 75.6885 cm^3
• 极化性: 28.440456 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 6
• 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