2-fluoro-5-[(2-methyl-2,3-dihydro-1H-indol-1-yl)sulfonyl]benzoic acid

• ChemBase编号: 270708
• 分子式: C16H14FNO4S
• 平均质量: 335.3500632
• 单一同位素质量: 335.06275715
• SMILES: S(=O)(=O)(N1C(Cc2c1cccc2)C)c1cc(C(=O)O)c(cc1)F
• Canonical SMILES: CC1Cc2c(N1S(=O)(=O)c1ccc(c(c1)C(=O)O)F)cccc2
• InChI: InChI=1S/C16H14FNO4S/c1-10-8-11-4-2-3-5-15(11)18(10)23(21,22)12-6-7-14(17)13(9-12)16(19)20/h2-7,9-10H,8H2,1H3,(H,19,20)
• InChIKey: WJYQZKBWAHATIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-5-[(2-methyl-2,3-dihydro-1H-indol-1-yl)sulfonyl]benzoic acid
• IUPAC传统名: 2-fluoro-5-(2-methyl-2,3-dihydroindol-1-ylsulfonyl)benzoic acid
• 别名: 2-fluoro-5-(2-methyl-2,3-dihydro-1H-indole-1-sulfonyl)benzoic acid

登记号

• MDL号: MFCD10607506
• PubChem SID: 164326618
• PubChem CID: 42913143

理论计算性质

• Acid pKa: 2.9589186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44146797
• LogD (pH = 7.4): -0.5379341
• Log P: 2.9413354
• 摩尔折射率: 82.9879 cm^3
• 极化性: 32.06138 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 200 - 202°C
• 疏水性(logP): 3.305

产品相关信息

• 纯度: 95%