1,2-Benzisothiazol-3(2H)-one,6-nitro-, 1,1-dioxide (22952-24-5)

The CAS register number of 6-Nitro-1,2-benzisothiazolin-3-one 1,1-dioxide is 22952-24-5. It also can be called as 6-Nitro-1,2-benzisothiazol-3(2H)-one 1,1-dioxide and the IUPAC name about this chemical is 6-nitro-1,1-dioxo-1,2-benzothiazol-3-one.

Physical properties about 6-Nitro-1,2-benzisothiazolin-3-one 1,1-dioxide are: (1)ACD/LogP: 0.64; (2)ACD/LogD (pH 5.5): -1.36; (3)ACD/LogD (pH 7.4): -1.36; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 7; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 108.65Ų; (12)Index of Refraction: 1.662; (13)Molar Refractivity: 47.95 cm³; (14)Molar Volume: 129.4 cm³; (15)Polarizability: 19x10^-24cm³; (16)Surface Tension: 76.2 dyne/cm.

Preparation: this chemical can be prepared by 4-nitro-toluene-2-sulfonic acid amide. This reaction will need reagent aqueous Na₂Cr₂O₇, concentrated H₂SO₄.

Uses of 6-Nitro-1,2-benzisothiazolin-3-one 1,1-dioxide: it can be used to produce 6-amino-1,1-dioxo-1l6-benz[d]isothiazol-3-one at heating. This reaction will need reagent cyclohexene, catalyst 5percent Pd/C and solvent ethanol with reaction time of 2 hours. The yield is about 63%.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1ccc2c(c1)S(=O)(=O)NC2=O
(2)InChI: InChI=1/C7H4N2O5S/c10-7-5-2-1-4(9(11)12)3-6(5)15(13,14)8-7/h1-3H,(H,8,10)
(3)InChIKey: HZZFBUZSKAVIOV-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C7H4N2O5S/c10-7-5-2-1-4(9(11)12)3-6(5)15(13,14)8-7/h1-3H,(H,8,10)
(5)Std. InChIKey: HZZFBUZSKAVIOV-UHFFFAOYSA-N