3-(2,6-dimethylmorpholin-4-yl)-4-methanesulfonylbenzoic acid

• ChemBase编号: 22518
• 分子式: C14H19NO5S
• 平均质量: 313.36936
• 单一同位素质量: 313.09839371
• SMILES: C(=O)(c1cc(c(cc1)S(=O)(=O)C)N1CC(OC(C1)C)C)O
• Canonical SMILES: CC1OC(C)CN(C1)c1cc(ccc1S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C14H19NO5S/c1-9-7-15(8-10(2)20-9)12-6-11(14(16)17)4-5-13(12)21(3,18)19/h4-6,9-10H,7-8H2,1-3H3,(H,16,17)
• InChIKey: KUHMXFFFEAEMPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dimethylmorpholin-4-yl)-4-methanesulfonylbenzoic acid
• IUPAC传统名: 3-(2,6-dimethylmorpholin-4-yl)-4-methanesulfonylbenzoic acid
• 别名: 3-(2,6-Dimethylmorpholin-4-yl)-4-methylsulfonylbenzoic acid; 3-(2,6-Dimethylmorpholin-4-yl)-4-(methylsulphonyl)benzoic acid

登记号

• MDL号: MFCD09743733
• PubChem SID: 160985825
• PubChem CID: 44118824

理论计算性质

• Acid pKa: 4.2282104
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.098193265
• LogD (pH = 7.4): -1.8202338
• Log P: 1.1938307
• 摩尔折射率: 79.6585 cm^3
• 极化性: 30.870611 Å^3
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

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