2-{3-[4-(propan-2-yl)phenyl]prop-2-enoyl}phenyl 4-methylbenzene-1-sulfonate

• ChemBase编号: 83804
• 分子式: C25H24O4S
• 平均质量: 420.52066
• 单一同位素质量: 420.13953025
• SMILES: S(=O)(=O)(c1ccc(cc1)C)Oc1ccccc1C(=O)/C=C/c1ccc(cc1)C(C)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Oc1ccccc1C(=O)/C=C/c1ccc(cc1)C(C)C
• InChI: InChI=1S/C25H24O4S/c1-18(2)21-13-10-20(11-14-21)12-17-24(26)23-6-4-5-7-25(23)29-30(27,28)22-15-8-19(3)9-16-22/h4-18H,1-3H3
• InChIKey: NLCLMZIJCNNRQD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00180073
• PubChem SID: 162070921
• PubChem CID: 5709330

理论计算性质

• Acid pKa: 16.196993
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.8655815
• LogD (pH = 7.4): 6.8655815
• Log P: 6.8655815
• 摩尔折射率: 120.9914 cm^3
• 极化性: 46.935474 Å^3
• 极化表面积: 60.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false