5-[bis(2-methylsulfonyloxyethyl)amino]-2,4-dinitro-benzoic acid

Systemtic Name: 5-[bis(2-methylsulfonyloxyethyl)amino]-2,4-dinitro-benzoic acid Openeye Name: 5-[bis(2-methylsulfonyloxyethyl)amino]-2,4-dinitro-benzoic acid CAS Name: 5-[bis(2-methylsulfonyloxyethyl)amino]-2,4-dinitrobenzoic acid IUPAC Name: 5-[bis(2-methylsulfonyloxyethyl)amino]-2,4-dinitrobenzoic acid Traditional Name: 5-[bis(2-methylsulfonyloxyethyl)amino]-2,4-dinitro-benzoic acid Formula: C13H17N3O12S2 MolecularWeight: 471.41698

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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)O)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)OCCN(CCOS(=O)(=O)C)C1=C(C=C(C(=C1)C(=O)O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C13H17N3O12S2/c1-29(23,24)27-5-3-14(4-6-28-30(2,25)26)11-7-9(13(17)18)10(15(19)20)8-12(11)16(21)22/h7-8H,3-6H2,1-2H3,(H,17,18)