3H-1,2-Benzodithiol-3-one-1,1-dioxide

The IUPAC name of 3H-1,2-Benzodithiol-3-one,1,1-dioxide is 1,1-dioxo-1λ6,2-benzodithiol-3-one. With the CAS registry number 66304-01-6, it is also named as Beaucage reagent. The product's categories are API Intermediates; Phosphorylating and Phosphorothioating Agents; Biochemistry; Nucleosides, Nucleotides & Related Reagents; Protecting Agents, Phosphorylating Agents & Condensing Agents; Sulfur Compounds (for Synthesis); Synthetic Organic Chemistry; Regant Series; Nucleic Acids. It is white powder which should be kept away from oxidate, reducing agent, high temperature and fire. Additionally, this chemical should be stored at the temperature of 2-8 °C.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.13; (4)ACD/LogD (pH 7.4): 1.13; (5)ACD/BCF (pH 5.5): 4.28; (6)ACD/BCF (pH 7.4): 4.28; (7)ACD/KOC (pH 5.5): 98.54; (8)ACD/KOC (pH 7.4): 98.54; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.69; (13)Molar Refractivity: 46.28 cm³; (14)Molar Volume: 121 cm³; (15)Polarizability: 18.34×10^-24 cm³; (16)Surface Tension: 69.5 dyne/cm; (17)Enthalpy of Vaporization: 66.76 kJ/mol; (18)Vapour Pressure: 4.39E-07 mmHg at 25°C; (19)Exact Mass: 199.960185; (20)MonoIsotopic Mass: 199.960185; (21)Topological Polar Surface Area: 84.9; (22)Heavy Atom Count: 12; (23)Complexity: 301.

Preparation of 3H-1,2-Benzodithiol-3-one,1,1-dioxide: It can be obtained by benzo[1,2]dithiol-3-one. This reaction needs reagents trifluoroacetic acid and 30percent aq. H₂O₂ at temperature of 40-42 °C.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C2SS(=O)(=O)c1ccccc12
2. InChI:InChI=1/C7H4O3S2/c8-7-5-3-1-2-4-6(5)12(9,10)11-7/h1-4H
3. InChIKey:JUDOLRSMWHVKGX-UHFFFAOYAQ