(3-pyridin-2-yloxyphenyl) 8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonate

Systemtic Name: (3-pyridin-2-yloxyphenyl) 8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonate Openeye Name: [3-(2-pyridyloxy)phenyl] 8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonate CAS Name: 8-nitro-3,4-dihydro-2H-1,5-benzodioxepin-7-sulfonic acid [3-(2-pyridinyloxy)phenyl] ester IUPAC Name: (3-pyridin-2-yloxyphenyl) 8-nitro-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonate Traditional Name: 8-nitro-3,4-dihydro-2H-1,5-benzodioxepin-7-sulfonic acid [3-(2-pyridyloxy)phenyl] ester Formula: C20H16N2O8S MolecularWeight: 444.41464

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C(=C2)[N+](=O)[O-])S(=O)(=O)OC3=CC=CC(=C3)OC4=CC=CC=N4)OC1

Isomeric SMILES

C1COC2=C(C=C(C(=C2)[N+](=O)[O-])S(=O)(=O)OC3=CC=CC(=C3)OC4=CC=CC=N4)OC1

InChI

InChI=1S/C20H16N2O8S/c23-22(24)16-12-17-18(28-10-4-9-27-17)13-19(16)31(25,26)30-15-6-3-5-14(11-15)29-20-7-1-2-8-21-20/h1-3,5-8,11-13H,4,9-10H2