3-(4-methanesulfonylphenyl)-4-phenyl-2,5-dihydrofuran-2,5-dione

• ChemBase编号: 172131
• 分子式: C17H12O5S
• 平均质量: 328.33918
• 单一同位素质量: 328.04054448
• SMILES: c1ccc(cc1)C1=C(C(=O)OC1=O)c1ccc(cc1)S(=O)(=O)C
• Canonical SMILES: O=C1OC(=O)C(=C1c1ccc(cc1)S(=O)(=O)C)c1ccccc1
• InChI: InChI=1S/C17H12O5S/c1-23(20,21)13-9-7-12(8-10-13)15-14(16(18)22-17(15)19)11-5-3-2-4-6-11/h2-10H,1H3
• InChIKey: LJZJWBAPABMSII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methanesulfonylphenyl)-4-phenyl-2,5-dihydrofuran-2,5-dione
• IUPAC传统名: 3-(4-methanesulfonylphenyl)-4-phenylfuran-2,5-dione
• 别名: 3-[4-(Methylsulfonyl)phenyl]-4-phenyl-2,5-furandione; 5-Keto Vioxx

登记号

• CAS号: 179175-15-6
• PubChem SID: 164228041
• PubChem CID: 12185669

理论计算性质

• Acid pKa: 19.681164
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7364085
• LogD (pH = 7.4): 2.7364085
• Log P: 2.7364085
• 摩尔折射率: 84.3094 cm^3
• 极化性: 33.28069 Å^3
• 极化表面积: 77.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - K315900

An impurity in Vioxx bulk drug, a possible contributor to chronic human toxicity.

参考文献

• Sorbera, L., et al.: Drugs Future, 23, 1287 (1998)
• Halpin, R., et al.: Drug Metab. Dispos., 28, 1244 (1998)
• Nicoll-Griffith, D., et al.: Bioorg. Med. Chem. Lett., 10, 2683 (1998)
• Radhakrishna, T., et al.: J. Pharm. Boimed. Anal., 26, 617 (1998)