A molecular salt composed of a hexaaquacobalt(II) cation, [Co(H2O)6]2+, and the deprotonated 2,3-dihydroxy-5-carboxybenzenesulfonate anion (DHCBSA⁻) was synthesized and structurally characterized (Co-DHCBSA). The structural organization of the material was confirmed by crystallographic analysis, revealing a hydrogen-bonded ionic framework stabilized by extensive intermolecular contacts. Molecular docking, molecular dynamics (MD), and MMPBSA free-energy calculations were performed to evaluate the biological behaviour of the molecular salt, indicating favourable binding interactions with plant growth-related receptor targets and suggesting stable receptor-substrate association. Surface interaction analysis demonstrated that O•••H/H•••O contacts dominate the crystal packing, accounting for 54.6% of intermolecular interactions, while the hexaaquacobalt(II) cation actively participates in an extended hydrogen-bonding network that enhances lattice stability and structural organization. Agrochemical experiments showed that Co-DHCBSA significantly improves cotton seed germination and seedling development at optimal concentrations, achieving 100% germination together with measurable increases in seedling length and biomass. Preliminary antimicrobial screening also revealed activity against selected pathogenic microorganisms. These findings indicate that Co-DHCBSA represents a cobalt-containing molecular salt with promising multifunctional potential in plant growth regulation and microbial control applications.