3,3-dimethyl-2-oxo-1,2,3,4-tetrahydroquinoline-6-sulfonyl chloride

• ChemBase编号: 243901
• 分子式: C11H12ClNO3S
• 平均质量: 273.73588
• 单一同位素质量: 273.02264193
• SMILES: S(=O)(=O)(c1cc2c(NC(=O)C(C2)(C)C)cc1)Cl
• Canonical SMILES: O=C1Nc2ccc(cc2CC1(C)C)S(=O)(=O)Cl
• InChI: InChI=1S/C11H12ClNO3S/c1-11(2)6-7-5-8(17(12,15)16)3-4-9(7)13-10(11)14/h3-5H,6H2,1-2H3,(H,13,14)
• InChIKey: VUXLVVDLLQRTCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-2-oxo-1,2,3,4-tetrahydroquinoline-6-sulfonyl chloride
• IUPAC传统名: 3,3-dimethyl-2-oxo-1,4-dihydroquinoline-6-sulfonyl chloride
• 别名: 3,3-dimethyl-2-oxo-1,2,3,4-tetrahydroquinoline-6-sulfonyl chloride

登记号

• MDL号: MFCD21874929
• PubChem SID: 164299811
• PubChem CID: 71695540

理论计算性质

• Acid pKa: 12.784759
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5619226
• LogD (pH = 7.4): 2.5619206
• Log P: 2.5619226
• 摩尔折射率: 67.4556 cm^3
• 极化性: 26.103008 Å^3
• 极化表面积: 63.24 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

• 疏水性(logP): 0.362

产品相关信息

• 纯度: 95%