4-acetylphenyl 4-methylbenzenesulfonate (C₁₅H₁₄O₄S), a tosyl ester derivative, has been synthesized and characterized by spectroscopic and single crystal X-ray diffraction (SCXRD) techniques. The Hartree-Fock (HF) and the Density functional theory (DFT) methods [B3LYP/6-311 ++ G (d, p) basis set] have been employed to obtain the optimized structural geometry. The structure exhibits C—H···O type of intra- and intermolecular interactions, besides C—O···π and C—H···π interactions. The DFT calculation facilitated the exploration of frontier molecular orbitals (FMOs), Mulliken charges, density of states (DOS), and molecular electrostatic potential (MEP). A detailed Hirshfeld surface analysis has been made. Bader's atoms-in-molecules quantum theory (QTAIM) and non-covalent interaction index analysis as based on reduced density gradient (NCI-RDG) led to a quantitative description of the nature of interactions present in the crystal structure. The molecular docking has been performed against Nucleotide pyrophosphatase/phosphodiesterase (NPP) enzyme.

4-乙酰基苯基 4-甲基苯磺酸盐 (C ₁₅ H ₁₄ O ₄S) 是一种甲苯磺酰酯衍生物，已通过光谱和单晶 X 射线衍射 (SCXRD) 技术进行了合成和表征。采用 Hartree-Fock (HF) 和密度泛函理论 (DFT) 方法 [B3LYP/6-311 ++ G (d, p) 基组] 来获得优化的结构几何形状。该结构除了CO·π和CH·π相互作用外，还表现出CH·O型分子内和分子间相互作用。DFT 计算促进了对前沿分子轨道 (FMO)、马利肯电荷、态密度 (DOS) 和分子静电势 (MEP) 的探索。进行了详细的赫什菲尔德表面分析。巴德的分子中原子量子理论 (QTAIM) 和基于降低密度梯度 (NCI-RDG) 的非共价相互作用指数分析导致了对晶体结构中存在的相互作用性质的定量描述。分子对接是针对核苷酸焦磷酸酶/磷酸二酯酶（NPP）进行的。