1-methyl-2-oxo-2,3-dihydro-1H-indole-5-sulfonyl chloride

• ChemBase编号: 31838
• 分子式: C9H8ClNO3S
• 平均质量: 245.68272
• 单一同位素质量: 244.9913418
• SMILES: S(=O)(=O)(c1cc2c(N(C(=O)C2)C)cc1)Cl
• Canonical SMILES: O=C1Cc2c(N1C)ccc(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H8ClNO3S/c1-11-8-3-2-7(15(10,13)14)4-6(8)5-9(11)12/h2-4H,5H2,1H3
• InChIKey: YFRKJJDSYAKRAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-2,3-dihydro-1H-indole-5-sulfonyl chloride
• IUPAC传统名: 1-methyl-2-oxo-3H-indole-5-sulfonyl chloride
• 别名: 1-Methyl-2-oxo-2,3-dihydro-1H-indole-5-sulfonyl chloride; 1-methyl-2-oxo-5-indolinesulfonyl chloride; 1-methyl-2-oxoindoline-5-sulfonyl chloride; 1-Methyl-2-oxindole-5-sulphonyl chloride 95%; 2,3-Dihydro-1-methyl-2-oxo-1H-indole-5-sulphonyl chloride; 5-(Chlorosulphonyl)-1-methylindolin-2-one

登记号

• CAS号: 166883-20-1
• MDL号: MFCD08691362
• PubChem SID: 160995145
• PubChem CID: 16227626

理论计算性质

• Acid pKa: 12.555334
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8824192
• LogD (pH = 7.4): 0.88241625
• Log P: 0.8824193
• 摩尔折射率: 56.895 cm^3
• 极化性: 22.455584 Å^3
• 极化表面积: 54.45 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

• 熔点: 145 - 147°C; 154-158°C
• 疏水性(logP): -0.969

安全信息

• 保存注意事项: Corrosive/Store under Argon; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%