SulfoxFluor is a new deoxyfluorination reagent. SulfoxFluor is stable, easy to handle, economical and selective.

Physicochemical Properties

Molecular Formula	C13H11CLFNO3S2
Molecular Weight	347.812743425369
Exact Mass	346.985
CAS #	2143892-50-4
PubChem CID	139593269
Appearance	White to off-white solid powder
LogP	4.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	21
Complexity	565
Defined Atom Stereocenter Count	0
SMILES	ClC1C=CC(=CC=1)S(=NS(C1C=CC(C)=CC=1)(=O)=O)(=O)F
InChi Key	ZKSTYVIGFNZFRW-UHFFFAOYSA-N
InChi Code	InChI=1S/C13H11ClFNO3S2/c1-10-2-6-13(7-3-10)21(18,19)16-20(15,17)12-8-4-11(14)5-9-12/h2-9H,1H3
Chemical Name	N-[(4-chlorophenyl)-fluoro-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
HS Tariff Code	2934.99.9001
Storage	Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month
Shipping Condition	Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

Biological Activity

References

[1]. Rapid Deoxyfluorination of Alcohols with N-Tosyl-4-chlorobenzenesulfonimidoyl Fluoride (SulfoxFluor) at Room Temperature. Chemistry. 2019;25(30):7259-7264. [2]. SulfoxFluor-enabled deoxyazidation of alcohols with NaN3. Nat Commun. 2022 May 18;13(1):2752. [3]. Modified and Scalable Synthesis of N-Tosyl-4-Chlorobenzenesulfonimidoyl Fluoride (SulfoxFluor): Direct Imidation of Sulfinyl Chlorides with Chloramine-T Trihydrate. American Chemical Society. 2022, 26, 2, 380-386.

Solubility Data

Solubility (In Vitro)

DMSO: 100 mg/mL (287.51 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (7.19 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (7.19 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 3: ≥ 2.5 mg/mL (7.19 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	2.8751 mL	14.3757 mL	28.7513 mL
	5 mM	0.5750 mL	2.8751 mL	5.7503 mL
	10 mM	0.2875 mL	1.4376 mL	2.8751 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.