2-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-3,5-dinitro-benzoic acid

Systemtic Name: 2-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-3,5-dinitro-benzoic acid Openeye Name: 2-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-3,5-dinitro-benzoic acid CAS Name: 2-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-3,5-dinitrobenzoic acid IUPAC Name: 2-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-3,5-dinitrobenzoic acid Traditional Name: 2-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-3,5-dinitro-benzoic acid Formula: C12H14BrN3O9S MolecularWeight: 456.22326

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)OCCN(CCBr)C1=C(C=C(C=C1C(=O)O)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)OCCN(CCBr)C1=C(C=C(C=C1C(=O)O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C12H14BrN3O9S/c1-26(23,24)25-5-4-14(3-2-13)11-9(12(17)18)6-8(15(19)20)7-10(11)16(21)22/h6-7H,2-5H2,1H3,(H,17,18)