2-chloro-1-(1-methanesulfonyl-2-methyl-2,3-dihydro-1H-indol-5-yl)ethan-1-one

• ChemBase编号: 247416
• 分子式: C12H14ClNO3S
• 平均质量: 287.76246
• 单一同位素质量: 287.03829199
• SMILES: S(=O)(=O)(N1c2c(CC1C)cc(C(=O)CCl)cc2)C
• Canonical SMILES: ClCC(=O)c1ccc2c(c1)CC(N2S(=O)(=O)C)C
• InChI: InChI=1S/C12H14ClNO3S/c1-8-5-10-6-9(12(15)7-13)3-4-11(10)14(8)18(2,16)17/h3-4,6,8H,5,7H2,1-2H3
• InChIKey: XMQKAOPPPSIZOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-1-(1-methanesulfonyl-2-methyl-2,3-dihydro-1H-indol-5-yl)ethan-1-one
• IUPAC传统名: 2-chloro-1-(1-methanesulfonyl-2-methyl-2,3-dihydroindol-5-yl)ethanone
• 别名: 2-chloro-1-[2-methyl-1-(methylsulfonyl)-2,3-dihydro-1H-indol-5-yl]ethanone

登记号

• MDL号: MFCD06655427
• PubChem SID: 164303326
• PubChem CID: 4962036

理论计算性质

• Acid pKa: 15.552941
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1215159
• LogD (pH = 7.4): 1.1215159
• Log P: 1.1215159
• 摩尔折射率: 70.5223 cm^3
• 极化性: 27.89415 Å^3
• 极化表面积: 54.45 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

• 疏水性(logP): 1.654

产品相关信息

• 纯度: 95%