2-[[2,4-dinitro-5-(oxidanylcarbamoyl)phenyl]-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate

Systemtic Name: 2-[[2,4-dinitro-5-(oxidanylcarbamoyl)phenyl]-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate Openeye Name: 2-[5-(hydroxycarbamoyl)-N-(2-methylsulfonyloxyethyl)-2,4-dinitro-anilino]ethyl methanesulfonate CAS Name: methanesulfonic acid 2-[5-[(hydroxyamino)-oxomethyl]-N-(2-methylsulfonyloxyethyl)-2,4-dinitroanilino]ethyl ester IUPAC Name: 2-[5-(hydroxycarbamoyl)-N-(2-methylsulfonyloxyethyl)-2,4-dinitroanilino]ethyl methanesulfonate Traditional Name: methanesulfonic acid 2-[5-(hydroxycarbamoyl)-N-(2-methylsulfonyloxyethyl)-2,4-dinitro-anilino]ethyl ester Formula: C13H18N4O12S2 MolecularWeight: 486.43162

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)OCCN(CCOS(=O)(=O)C)C1=C(C=C(C(=C1)C(=O)NO)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)OCCN(CCOS(=O)(=O)C)C1=C(C=C(C(=C1)C(=O)NO)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C13H18N4O12S2/c1-30(24,25)28-5-3-15(4-6-29-31(2,26)27)11-7-9(13(18)14-19)10(16(20)21)8-12(11)17(22)23/h7-8,19H,3-6H2,1-2H3,(H,14,18)