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

Systemtic Name: [6-nitro-5-(2-oxidanylideneethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate Openeye Name: [6-nitro-5-(2-oxoethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [6-nitro-5-(2-oxoethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl ester IUPAC Name: [6-nitro-5-(2-oxoethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [5-(2-ketoethyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl ester Formula: C18H17NO8S MolecularWeight: 407.39448

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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-])CC=O

Isomeric SMILES

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

InChI

InChI=1S/C18H17NO8S/c1-12-2-4-14(5-3-12)28(23,24)26-11-13-10-25-17-7-6-16(19(21)22)15(8-9-20)18(17)27-13/h2-7,9,13H,8,10-11H2,1H3