2-(benzenesulfonyl)-1-phenylethan-1-one

• ChemBase编号: 9749
• 分子式: C14H12O3S
• 平均质量: 260.30828
• 单一同位素质量: 260.05071524
• SMILES: O=C(CS(=O)(=O)c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)CS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H12O3S/c15-14(12-7-3-1-4-8-12)11-18(16,17)13-9-5-2-6-10-13/h1-10H,11H2
• InChIKey: DREVPGKOIZVPQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzenesulfonyl)-1-phenylethan-1-one
• IUPAC传统名: 2-(benzenesulfonyl)-1-phenylethanone
• 别名: 2-(苯基磺酰)苯乙酮; 2-(Phenylsulfonyl)acetophenone; α-PHENYLSULFONYLACETOPHENONE; 2-(Benzenesulfonyl)acetophenone; Phenacyl phenyl sulfone; 2-(Phenylsulfonyl)acetophenone

登记号

• CAS号: 3406-03-9
• EC号: 222-292-0
• MDL号: MFCD00025043
• Beilstein号: 1879574
• PubChem SID: 160973056
• PubChem CID: 76949

理论计算性质

• Acid pKa: 11.59749
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5023441
• LogD (pH = 7.4): 2.502317
• Log P: 2.5023444
• 摩尔折射率: 69.7143 cm^3
• 极化性: 27.790384 Å^3
• 极化表面积: 51.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 92-96°C; 93-95°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false; 否

产品相关信息

• 纯度: 99%

详细说明

MP Biomedicals - 05211806

MP Biomedicals Rare Chemical collection

参考文献

• ?-Keto sulfones can be metallated, e.g. with NaH or LDA. K₂CO₃ in DMF is also effective, e.g. in dialkylation with 1,2-dibromoethane to give a cyclopropane derivative: Synth. Commun., 18, 1433 (1988). The product can be cleaved to the sulfur-free cyclopropyl ketone with Raney nickel.