Synthesis, structure, theoretical calculations and biological activity of sulfonate active ester new derivatives

• Three structural determinations of new active ester derivatives are presented.
• Intermolecular interactions were investigated by DFT-B3LYP theory.
• Biological activities were studied for selected compounds.

A series of naphthyl and tolyl sulfonate ester were synthesized and characterized by H NMR. X-ray single crystal diffraction experiments established the molecular structure of three new sulfonate esters derivatives, and spectral data agree with these in solution. The observed hydrogen bonding is discussed on the basis of crystal structural analyses and DFT/MP2 geometry optimization quantum calculations. Antimicrobial activities were screened for selected compounds against three human cancer cell lines and Mosquito Culex pipiens larvae.

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