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In this work, Ammonium p-Toluenesulfonate (AMPTS) were studied theoretically and compared to experimental data. The density functional theory (DFT) method was employed to study the optimized structure using the basis set B3LYP/6–311G (d,p). DFT studies have shown strong concordance between Fourier Transform Raman, Infrared and UV-visible spectroscopic data and experimental results. The calculated energy gap of HOMO-LUMO, DOS and MEP surface, has showed that the charge transfer take place in the AMPTS molecule. The calculated global chemical reactivity descriptors have revealed that our title molecule possesses an elevated electrophilic character, as proved by its value (2.713 eV). The rise in temperature leads to an increase in thermodynamic parameters. Moreover, analysis of first and second order polarization has shown considerable potential for use in NLO applications. Hirshfeld surface has revealed the percentage contribution of the most dominant interactions as H⋯O/O⋯H, H⋯H and C⋯H/H⋯C. Finally, Molecular docking of AMPTS ligand with Feruloyl Esterase for the treatment of plant diseases.