5-(2-cyclobutyl-1,3-oxazol-5-yl)thiophene-2-sulfonyl chloride

• ChemBase编号: 124651
• 分子式: C11H10ClNO3S2
• 平均质量: 303.785
• 单一同位素质量: 302.97906287
• SMILES: S(=O)(=O)(c1sc(c2oc(nc2)C2CCC2)cc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc(s1)c1cnc(o1)C1CCC1
• InChI: InChI=1S/C11H10ClNO3S2/c12-18(14,15)10-5-4-9(17-10)8-6-13-11(16-8)7-2-1-3-7/h4-7H,1-3H2
• InChIKey: XCBOJJRKTHJTHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-cyclobutyl-1,3-oxazol-5-yl)thiophene-2-sulfonyl chloride
• IUPAC传统名: 5-(2-cyclobutyl-1,3-oxazol-5-yl)thiophene-2-sulfonyl chloride
• 别名: 5-(2-cyclobutyloxazol-5-yl)thiophene-2-sulfonyl chloride

登记号

• PubChem SID: 162219004
• PubChem CID: 51052041

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7192345
• LogD (pH = 7.4): 2.7192402
• Log P: 2.7192404
• 摩尔折射率: 68.466 cm^3
• 极化性: 28.64469 Å^3
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true