2-{2,3-dibromo-3-[4-(propan-2-yl)phenyl]propanoyl}phenyl 4-methylbenzene-1-sulfonate

• ChemBase编号: 81841
• 分子式: C25H24Br2O4S
• 平均质量: 580.32866
• 单一同位素质量: 577.97620425
• SMILES: S(=O)(=O)(c1ccc(cc1)C)Oc1ccccc1C(=O)C(C(c1ccc(cc1)C(C)C)Br)Br
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Oc1ccccc1C(=O)C(C(c1ccc(cc1)C(C)C)Br)Br
• InChI: InChI=1S/C25H24Br2O4S/c1-16(2)18-10-12-19(13-11-18)23(26)24(27)25(28)21-6-4-5-7-22(21)31-32(29,30)20-14-8-17(3)9-15-20/h4-16,23-24H,1-3H3
• InChIKey: JRHOYCAUOJVCSZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00208220
• PubChem SID: 162068960
• PubChem CID: 2777829

理论计算性质

• Acid pKa: 14.264385
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 8.0751705
• LogD (pH = 7.4): 8.0751705
• Log P: 8.0751705
• 摩尔折射率: 134.6668 cm^3
• 极化性: 52.473713 Å^3
• 极化表面积: 60.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false