4-methanesulfonyl-2-(trifluoromethyl)benzaldehyde

• ChemBase编号: 93080
• 分子式: C9H7F3O3S
• 平均质量: 252.2102896
• 单一同位素质量: 252.00679974
• SMILES: O=Cc1c(cc(cc1)S(=O)(=O)C)C(F)(F)F
• Canonical SMILES: O=Cc1ccc(cc1C(F)(F)F)S(=O)(=O)C
• InChI: InChI=1S/C9H7F3O3S/c1-16(14,15)7-3-2-6(5-13)8(4-7)9(10,11)12/h2-5H,1H3
• InChIKey: KKZHDYBLTHETMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methanesulfonyl-2-(trifluoromethyl)benzaldehyde
• IUPAC传统名: 4-methanesulfonyl-2-(trifluoromethyl)benzaldehyde
• 别名: 2-Formyl-5-(methylsulphonyl)benzotrifluoride; 4-Formyl-3-(trifluoromethyl)phenyl methyl sulphone; 4-(Methylsulphonyl)-2-(trifluoromethyl)benzaldehyde

登记号

• MDL号: MFCD15479075
• PubChem SID: 162079776
• PubChem CID: 51342018

理论计算性质

• Acid pKa: 19.66398
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4039052
• LogD (pH = 7.4): 1.4039052
• Log P: 1.4039052
• 摩尔折射率: 52.6193 cm^3
• 极化性: 19.592846 Å^3
• 极化表面积: 51.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant/Store under Argon