[6-nitro-5-[(E)-3-oxidanylideneprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate

Systemtic Name: [6-nitro-5-[(E)-3-oxidanylideneprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate Openeye Name: [6-nitro-5-[(E)-3-oxoprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [6-nitro-5-[(E)-3-oxoprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl ester IUPAC Name: [6-nitro-5-[(E)-3-oxoprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [5-[(E)-3-ketoprop-1-enyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl ester Formula: C19H17NO8S MolecularWeight: 419.40518

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC2COC3=C(O2)C(=C(C=C3)[N+](=O)[O-])C=CC=O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC2COC3=C(O2)C(=C(C=C3)[N+](=O)[O-])/C=C/C=O

InChI

InChI=1S/C19H17NO8S/c1-13-4-6-15(7-5-13)29(24,25)27-12-14-11-26-18-9-8-17(20(22)23)16(3-2-10-21)19(18)28-14/h2-10,14H,11-12H2,1H3/b3-2+