Synthesis, crystal structure elucidation, theoretical characterization and thermochemistry analysis of the potential anticancer drug BFS.

The potential anticancer drug for leukemia, butane‐1,4‐diyl bis(2,2,2‐trifluoroethane‐1‐sulfonate) (BFS), C8H12F6O6S2, a fluorine analogue of busulfan, was synthesized and analyzed for the first time using various experimental and theoretical techniques, including NMR spectroscopy, single‐crystal X‐ray diffraction, thermochemistry and computational methods. Crystallographic analysis revealed that BFS crystallizes in the monoclinic space group P21/n, with its structure stabilized by covalent bonding, torsional flexibility and hydrogen bonding. Efficient packing and symmetry interactions balance density and stability. Theoretical calculations, using molecular mechanics, semi‐empirical methods and density functional theory (DFT), with functionals such as M06‐2X‐D3, M08‐HX‐D3, CAM‐B3LYP‐D3 and B97D3, confirmed that BFS adopts a compact geometry stabilized by intramolecular hydrogen bonds, consistent with spectroscopic measurements. Gravimetric analysis was used to estimate the solubility of BFS in water at room temperature. [ABSTRACT FROM AUTHOR]