2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)benzene-1-sulfonyl chloride

• ChemBase编号: 124759
• 分子式: C10H9ClN2O3S
• 平均质量: 272.70806
• 单一同位素质量: 272.00224084
• SMILES: S(=O)(=O)(c1cc(c2nnc(o2)C)ccc1C)Cl
• Canonical SMILES: Cc1nnc(o1)c1ccc(c(c1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C10H9ClN2O3S/c1-6-3-4-8(5-9(6)17(11,14)15)10-13-12-7(2)16-10/h3-5H,1-2H3
• InChIKey: KGYVSKFECNAYRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)benzene-1-sulfonyl chloride
• IUPAC传统名: 2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonyl chloride
• 别名: 2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)benzene-1-sulfonyl chloride

登记号

• PubChem SID: 162219112
• PubChem CID: 52983810

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5622448
• LogD (pH = 7.4): 1.5622449
• Log P: 1.5622449
• 摩尔折射率: 75.7613 cm^3
• 极化性: 25.370115 Å^3
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true