6-Nitro-1,2-benzisothiazolin-3-one 1,1-dioxide

C7H4N2O5SCAS 22952-24-5228.18 g/mol

Open in Covalent MOL file
N+OO−SOONHO
AmideLactamNitroSulfonamide

Properties

Molecular formula
C7H4N2O5S
Molar mass
228.18 g/mol
Exact mass
227.9841 Da
logP
0.03Crippen estimate
Polar surface area
106.4 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
22952-24-5
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])S(=O)(=O)NC2=O
InChIKey
HZZFBUZSKAVIOV-UHFFFAOYSA-N
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)

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Names and synonyms

1 names
  • 6-Nitrosaccharin

Work with 6-Nitro-1,2-benzisothiazolin-3-one 1,1-dioxide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

5-Nitroisoindolin-1-one876343-38-351 % similar 2-Chloro-4-nitrobenzhydrazide67345-78-248 % similar 6-Nitro-isoindolin-1-one110568-64-448 % similar 5-Nitro-2-carboxybenzenesulfonic acid potassium salt5344-48-947 % similar 2-Chloro-5-nitrobenzenesulfonyl chloride4533-95-346 % similar 4-Nitrophthalic anhydride5466-84-245 % similar 4-Nitrophthalic acid610-27-545 % similar 2-Methyl-5-nitrobenzenesulfonyl chloride121-02-845 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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