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

Systemtic Name: [5-(hydroxymethyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate Openeye Name: [5-(hydroxymethyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [5-(hydroxymethyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl ester IUPAC Name: [5-(hydroxymethyl)-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid (5-methylol-6-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl ester Formula: C17H17NO8S MolecularWeight: 395.38378

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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-])CO

Isomeric SMILES

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

InChI

InChI=1S/C17H17NO8S/c1-11-2-4-13(5-3-11)27(22,23)25-10-12-9-24-16-7-6-15(18(20)21)14(8-19)17(16)26-12/h2-7,12,19H,8-10H2,1H3