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

Systemtic Name: [6-nitro-5-[(E)-3-oxidanylidenebut-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate Openeye Name: [6-nitro-5-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [6-nitro-5-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl ester IUPAC Name: [6-nitro-5-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [5-[(E)-3-ketobut-1-enyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl ester Formula: C20H19NO8S MolecularWeight: 433.43176

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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)C

Isomeric SMILES

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

InChI

InChI=1S/C20H19NO8S/c1-13-3-6-16(7-4-13)30(25,26)28-12-15-11-27-19-10-9-18(21(23)24)17(20(19)29-15)8-5-14(2)22/h3-10,15H,11-12H2,1-2H3/b8-5+