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

• ChemBase编号: 99583
• 分子式: C20H17FO2S
• 平均质量: 340.4111832
• 单一同位素质量: 340.093329
• SMILES: OC(=O)CC1=C(/C(=C\c2ccc(cc2)SC)/c2c1cc(cc2)F)C
• Canonical SMILES: CSc1ccc(cc1)/C=C\1/c2ccc(cc2C(=C1C)CC(=O)O)F
• InChI: InChI=1S/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)
• InChIKey: LFWHFZJPXXOYNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methyl-1-{[4-(methylsulfanyl)phenyl]methylidene}-1H-inden-3-yl)acetic acid
• IUPAC传统名: (6-fluoro-2-methyl-3-{[4-(methylsulfanyl)phenyl]methylidene}inden-1-yl)acetic acid
• 别名: 3-Acetyl-5-fluoro-2-methyl-1-[4-(methylsulphanyl)benzylidene]-1H-indene; {5-Fluoro-2-methyl-1-[4-(methylthio)benzylidene]-1H-inden-3-yl}acetic acid

登记号

• CAS号: 32004-67-4
• PubChem SID: 162085846
• PubChem CID: 6034911

理论计算性质

• Acid pKa: 4.1580195
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4624636
• LogD (pH = 7.4): 1.7593806
• Log P: 4.820957
• 摩尔折射率: 97.9561 cm^3
• 极化性: 36.855457 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Irritant