2-methyl-5-(4-oxo-3,4,5,6,7,8-hexahydrophthalazin-1-yl)benzene-1-sulfonyl chloride

• ChemBase编号: 56211
• 分子式: C15H15ClN2O3S
• 平均质量: 338.8092
• 单一同位素质量: 338.04919103
• SMILES: c1c(c(ccc1c1n[nH]c(=O)c2c1CCCC2)C)S(=O)(=O)Cl
• Canonical SMILES: Cc1ccc(cc1S(=O)(=O)Cl)c1n[nH]c(=O)c2c1CCCC2
• InChI: InChI=1S/C15H15ClN2O3S/c1-9-6-7-10(8-13(9)22(16,20)21)14-11-4-2-3-5-12(11)15(19)18-17-14/h6-8H,2-5H2,1H3,(H,18,19)
• InChIKey: UCXZCJWAYWXWPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(4-oxo-3,4,5,6,7,8-hexahydrophthalazin-1-yl)benzene-1-sulfonyl chloride
• IUPAC传统名: 2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonyl chloride
• 别名: 2-Methyl-5-(4-oxo-3,4,5,6,7,8-hexahydrophthalazin-1-yl)benzenesulfonyl chloride

登记号

• MDL号: MFCD12197721
• PubChem SID: 162060974
• PubChem CID: 46779180

理论计算性质

• Acid pKa: 10.873194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.03611
• LogD (pH = 7.4): 3.03599
• Log P: 3.0361195
• 摩尔折射率: 86.0528 cm^3
• 极化性: 33.133343 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false