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

Systemtic Name: [6-nitro-5-[(E)-3-oxidanylidenepent-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate Openeye Name: [6-nitro-5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [6-nitro-5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl ester IUPAC Name: [6-nitro-5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [5-[(E)-3-ketopent-1-enyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl ester Formula: C21H21NO8S MolecularWeight: 447.45834

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)C=CC1=C(C=CC2=C1OC(CO2)COS(=O)(=O)C3=CC=C(C=C3)C)[N+](=O)[O-]

Isomeric SMILES

CCC(=O)/C=C/C1=C(C=CC2=C1OC(CO2)COS(=O)(=O)C3=CC=C(C=C3)C)[N+](=O)[O-]

InChI

InChI=1S/C21H21NO8S/c1-3-15(23)6-9-18-19(22(24)25)10-11-20-21(18)30-16(12-28-20)13-29-31(26,27)17-7-4-14(2)5-8-17/h4-11,16H,3,12-13H2,1-2H3/b9-6+