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

• ChemBase编号: 124927
• 分子式: C11H10ClNO3S
• 平均质量: 271.72
• 单一同位素质量: 271.00699187
• SMILES: S(=O)(=O)(c1cc(c2oc(nc2)C)ccc1C)Cl
• Canonical SMILES: Cc1ncc(o1)c1ccc(c(c1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C11H10ClNO3S/c1-7-3-4-9(5-11(7)17(12,14)15)10-6-13-8(2)16-10/h3-6H,1-2H3
• InChIKey: OLILLWFJVMQMQU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18447675
• PubChem SID: 162219280
• PubChem CID: 52997061

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0651143
• LogD (pH = 7.4): 2.0651524
• Log P: 2.065153
• 摩尔折射率: 65.4572 cm^3
• 极化性: 26.837496 Å^3
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true