Accelerating R&D is essential to address some of the challenges humanity is currently facing, such as achieving the global sustainability goals. Today’s Edisonian approach of trial-and-error still prevalent in R&D labs takes up to two decades of fundamental and applied research for new materials to reach the market. Turning around this situation calls for strategies to upgrade R&D and expedite innovation. By conducting smart experiment planning that is data-driven and guided by AI/ML, researchers can more efficiently search through the complex - often constrained - space of possible experiments and find or hit the global optima much faster than with the current approaches. Moreover, with digitized data management, researchers will be able to maximize the utility of their data in the short and long terms with the aid of statistics, ML and visualization tools. In what follows, we describe a framework and lay out the key technologies to accelerate R&D and optimize experiment planning

Photolabile protecting groups offer synthetic routes with facile deprotection by photolysis, providing higher yields with less workup. Protecting groups producing only gaseous byproducts upon removal are particularly desirable as sustainable reagents. Cheletropic reactions provide just this combination of photocleavable groups with gaseous byproducts. However, only few protecting groups for cheletropic reactions have been described and little is known about their photochemistry and associated stereochemistry. Here we show that the sulfolene protecting group, used for diene protection and functionalization, can be photochemically removed. First, using TD‐DFT, we conclude that the photochemical ring‐opening occurs conrotatorily in a concerted process, consistent with the Woodward‐Hoffmann rules. Experimentally, we demonstrate that this process can be photoinitiated by radiation between 180 and 300 nm and confirm the proposed stereochemistry in solution. Using time‐resolved photoelectron spectroscopy, we determine that the first steps in the photochemical ring‐opening of sulfolene occur on ultrafast timescales (≤84 fs), consistent with a fully concerted process. Our findings expand applications of the sulfolene protecting group and promise an easy strategy for control of cis‐trans isomerization.

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