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80563-77-5

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Basic Information
CAS No.: 80563-77-5
Name: 4-hydroxy-1H-1,2-benzisothiazole-1,1,3(2H)-trione
Molecular Structure:
Molecular Structure of 80563-77-5 (4-hydroxy-1H-1,2-benzisothiazole-1,1,3(2H)-trione)
Formula: C7H5NO4S
Molecular Weight: 199.19
Synonyms: 1,2-Benzisothiazol-3(2H)-one, 4-hydroxy-, 1,1-dioxide;4-Hydroxy-1H-1,2-benzisothiazole-1,1,3-(2H)-trione;
Density: 1.716 g/cm3
PSA: 91.85000
LogP: 1.23390
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Specification

4-Hydroxy-1,2-benzothiazol-3(2H)-one 1,1-dioxide is an organic compound with the formula C7H5NO4S, and its systematic name is the same with the product name. With the CAS registry number 80563-77-5, it is also named as 1,2-Benzisothiazol-3(2H)-one, 4-hydroxy-, 1,1-dioxide. In addition, the molecular weight is 199.19.

Physical properties of 4-Hydroxy-1,2-benzothiazol-3(2H)-one 1,1-dioxide are: (1)ACD/LogP: 1.017; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.98; (4)ACD/LogD (pH 7.4): -1.18; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 91.85 Å2; (13)Index of Refraction: 1.672; (14)Molar Refractivity: 43.446 cm3; (15)Molar Volume: 116.058 cm3; (16)Polarizability: 17.223×10-24cm3; (17)Surface Tension: 74.27 dyne/cm; (18)Density: 1.716 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2c1c(cccc1O)S(=O)(=O)N2
(2)Std. InChI: InChI=1S/C7H5NO4S/c9-4-2-1-3-5-6(4)7(10)8-13(5,11)12/h1-3,9H,(H,8,10)
(3)Std. InChIKey: XAPBTHFURNHTFN-UHFFFAOYSA-N