2,3-dioxo-2,3-dihydro-1H-indole-5-sulfonyl chloride

• ChemBase编号: 164641
• 分子式: C8H4ClNO4S
• 平均质量: 245.63966
• 单一同位素质量: 244.95495629
• SMILES: c1(ccc2c(c1)C(=O)C(=O)N2)S(=O)(=O)Cl
• Canonical SMILES: O=C1Nc2c(C1=O)cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C8H4ClNO4S/c9-15(13,14)4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)
• InChIKey: JUJRKHHCIXKFQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dioxo-2,3-dihydro-1H-indole-5-sulfonyl chloride
• IUPAC传统名: 2,3-dioxo-1H-indole-5-sulfonyl chloride
• 别名: 2,3-Dihydro-2,3-dioxo-1H-indole-5-sulfonyl Chloride; 5-Isatinsulfonyl Chloride; 5-(Chlorosulfonyl) Isatin; 2,3-dioxo-2,3-dihydro-1H-indole-5-sulfonyl chloride

登记号

• CAS号: 132898-96-5
• MDL号: MFCD11974220
• PubChem SID: 162258776
• PubChem CID: 15908947

理论计算性质

• Acid pKa: 8.593106
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5475137
• LogD (pH = 7.4): 1.522247
• Log P: 1.5478466
• 摩尔折射率: 54.6692 cm^3
• 极化性: 20.785612 Å^3
• 极化表面积: 80.31 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Yellow Solid
• 熔点: 184 - 186°C
• 疏水性(logP): -1.144

产品相关信息

• 纯度: 95%

详细说明

Toronto Research Chemicals - C380015

Reagent used in the preparation of biologically active Isatin derivatives.

参考文献

• Havran, L., et al.: Bioorg. Med. Chem., 17, 7755 (2009)
• Chu, W., et al.: J. Med. Chem., 52, 2188 (2009)