2-[3-(4-nitrophenyl)prop-2-enoyl]phenyl 4-methylbenzene-1-sulfonate

• ChemBase编号: 83564
• 分子式: C22H17NO6S
• 平均质量: 423.43848
• 单一同位素质量: 423.07765827
• SMILES: S(=O)(=O)(c1ccc(cc1)C)Oc1ccccc1C(=O)/C=C/c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Oc1ccccc1C(=O)/C=C/c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C22H17NO6S/c1-16-6-13-19(14-7-16)30(27,28)29-22-5-3-2-4-20(22)21(24)15-10-17-8-11-18(12-9-17)23(25)26/h2-15H,1H3
• InChIKey: UQWYBVGMKPXLOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-nitrophenyl)prop-2-enoyl]phenyl 4-methylbenzene-1-sulfonate
• IUPAC传统名: 2-[3-(4-nitrophenyl)prop-2-enoyl]phenyl 4-methylbenzenesulfonate
• 别名: 2-[3-(4-nitrophenyl)acryloyl]phenyl 4-methylbenzene-1-sulphonate

登记号

• MDL号: MFCD00102455
• PubChem SID: 162070681
• PubChem CID: 5709239

理论计算性质

• Acid pKa: 15.611743
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.560557
• LogD (pH = 7.4): 5.560557
• Log P: 5.560557
• 摩尔折射率: 114.1253 cm^3
• 极化性: 43.36372 Å^3
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false