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

• ChemBase编号: 43273
• 分子式: C11H12ClNO3S
• 平均质量: 273.73588
• 单一同位素质量: 273.02264193
• SMILES: S(=O)(=O)(c1cc2c(N(C(C2)C)C(=O)C)cc1)Cl
• Canonical SMILES: CC1Cc2c(N1C(=O)C)ccc(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C11H12ClNO3S/c1-7-5-9-6-10(17(12,15)16)3-4-11(9)13(7)8(2)14/h3-4,6-7H,5H2,1-2H3
• InChIKey: VMIKNPLJAZXOOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-acetyl-2-methyl-2,3-dihydro-1H-indole-5-sulfonyl chloride
• IUPAC传统名: 1-acetyl-2-methyl-2,3-dihydroindole-5-sulfonyl chloride
• 别名: 1-Acetyl-2-methyl-5-indolinesulfonoyl chloride; 1-Acetyl-5-(chlorosulphonyl)-2-methylindoline; 1-Acetyl-2,3-dihydro-2-methyl-1H-indole-5-sulphonyl chloride; 1-Acetyl-2-methylindoline-5-sulphonyl chloride; 1-acetyl-2-methylindoline-5-sulfonyl chloride

登记号

• CAS号: 841275-78-3
• MDL号: MFCD07841689
• PubChem SID: 162048036
• PubChem CID: 16227034

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4777888
• LogD (pH = 7.4): 1.4777888
• Log P: 1.4777888
• 摩尔折射率: 65.9595 cm^3
• 极化性: 26.102077 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: 112 - 114°C; 143 - 145 °C; 143-145°C
• 疏水性(logP): -0.091

安全信息

• 保存条件: Store under N2, Hygroscopic
• 保存注意事项: Corrosive/Harmful/Irritant/Moisture Sensitive/Store under Argon; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%; 95%