[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl] 3-nitrobenzenesulfonate

Systemtic Name: [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl] 3-nitrobenzenesulfonate Openeye Name: [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl] 3-nitrobenzenesulfonate CAS Name: 3-nitrobenzenesulfonic acid [4-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-oxomethyl]phenyl] ester IUPAC Name: [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl] 3-nitrobenzenesulfonate Traditional Name: 3-nitrobenzenesulfonic acid [4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl] ester Formula: C22H18N2O8S MolecularWeight: 470.45192

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)OS(=O)(=O)C4=CC=CC(=C4)[N+](=O)[O-])OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)OS(=O)(=O)C4=CC=CC(=C4)[N+](=O)[O-])OC1

InChI

InChI=1S/C22H18N2O8S/c25-22(23-16-7-10-20-21(13-16)31-12-2-11-30-20)15-5-8-18(9-6-15)32-33(28,29)19-4-1-3-17(14-19)24(26)27/h1,3-10,13-14H,2,11-12H2,(H,23,25)