2-{5-fluoro-1-[(4-methanesulfonylphenyl)methylidene]-2-methyl-1H-inden-3-yl}acetic acid

• ChemBase编号: 106037
• 分子式: C20H17FO4S
• 平均质量: 372.4099832
• 单一同位素质量: 372.08315824
• SMILES: CC1=C(CC(=O)O)c2c(ccc(F)c2)/C/1=C\c1ccc(cc1)S(=O)(=O)C
• Canonical SMILES: OC(=O)CC1=C(C)/C(=C/c2ccc(cc2)S(=O)(=O)C)/c2c1cc(F)cc2
• InChI: InChI=1S/C20H17FO4S/c1-12-17(9-13-3-6-15(7-4-13)26(2,24)25)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)
• InChIKey: MVGSNCBCUWPVDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-fluoro-1-[(4-methanesulfonylphenyl)methylidene]-2-methyl-1H-inden-3-yl}acetic acid; 2-[(1Z)-5-fluoro-1-[(4-methanesulfonylphenyl)methylidene]-2-methyl-1H-inden-3-yl]acetic acid
• IUPAC传统名: {6-fluoro-3-[(4-methanesulfonylphenyl)methylidene]-2-methylinden-1-yl}acetic acid; sulindac sulfone
• 别名: SULINDAC SULFONE; (Z)-5-Fluoro-2-methyl-1-[[4-(methylsulfonyl)phenyl]methylene]-1H-indene-3-acetic Acid; Aptosyn; Exisulind; FGN 1; Prevatec

登记号

• CAS号: 59973-80-7; 59864-04-9
• PubChem SID: 162092864
• PubChem CID: 5472495

理论计算性质

• Acid pKa: 3.9373763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4633576
• LogD (pH = 7.4): -0.16083205
• Log P: 3.0330486
• 摩尔折射率: 99.2008 cm^3
• 极化性: 37.97721 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Ethanol; Methanol
• 外观: Yellow Solid
• 熔点: 201-203°C; 248-250°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under inert atmosphere; Room Temperature (15-30°C)

产品相关信息

• 纯度: ≥99%
• 级别: ACS

详细说明

MP Biomedicals - 02196030

Purity: >99%
Induces apoptosis but does not inhibit cyclooxygenase activity.

Toronto Research Chemicals - S699225

An active metabolite of Sulindac. Inducer of apoptosis independent of cyclooxygenase inhibition. Inhibits cell growth by inducing apoptosis.

参考文献

• Piazza, G.A., et al.: Cancer Res., 55, 3310 (1995)