tert-butyl 2-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-3,5-dinitro-benzoate

Systemtic Name: tert-butyl 2-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-3,5-dinitro-benzoate Openeye Name: tert-butyl 2-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-3,5-dinitro-benzoate CAS Name: 2-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-3,5-dinitrobenzoic acid tert-butyl ester IUPAC Name: tert-butyl 2-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-3,5-dinitrobenzoate Traditional Name: 2-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-3,5-dinitro-benzoic acid tert-butyl ester Formula: C16H22BrN3O9S MolecularWeight: 512.32958

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C1=CC(=CC(=C1N(CCOS(=O)(=O)C)CCBr)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)OC(=O)C1=CC(=CC(=C1N(CCOS(=O)(=O)C)CCBr)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C16H22BrN3O9S/c1-16(2,3)29-15(21)12-9-11(19(22)23)10-13(20(24)25)14(12)18(6-5-17)7-8-28-30(4,26)27/h9-10H,5-8H2,1-4H3