(3-methyl-1,2-oxazol-5-yl)methanesulfonyl fluoride

• ChemBase编号: 273022
• 分子式: C5H6FNO3S
• 平均质量: 179.1694432
• 单一同位素质量: 179.00524228
• SMILES: S(=O)(=O)(Cc1onc(c1)C)F
• Canonical SMILES: Cc1noc(c1)CS(=O)(=O)F
• InChI: InChI=1S/C5H6FNO3S/c1-4-2-5(10-7-4)3-11(6,8)9/h2H,3H2,1H3
• InChIKey: CRFCEWRRXWQGKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-methyl-1,2-oxazol-5-yl)methanesulfonyl fluoride
• IUPAC传统名: (3-methyl-1,2-oxazol-5-yl)methanesulfonyl fluoride
• 别名: (3-methyl-1,2-oxazol-5-yl)methanesulfonyl fluoride

登记号

• MDL号: MFCD18483246
• PubChem SID: 164328932
• PubChem CID: 54592716

理论计算性质

• Acid pKa: 14.506022
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.18999162
• LogD (pH = 7.4): -0.18998757
• Log P: -0.18998748
• 摩尔折射率: 36.1156 cm^3
• 极化性: 14.140879 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

分子性质

理化性质

• 疏水性(logP): 0.072

产品相关信息

• 纯度: 95%