(6-nitro-2,3,4a,5-tetrahydro-1,4-benzodioxin-3-yl)methyl 4-methylbenzenesulfonate

Systemtic Name: (6-nitro-2,3,4a,5-tetrahydro-1,4-benzodioxin-3-yl)methyl 4-methylbenzenesulfonate Openeye Name: (6-nitro-2,3,4a,5-tetrahydro-1,4-benzodioxin-3-yl)methyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid (6-nitro-2,3,4a,5-tetrahydro-1,4-benzodioxin-3-yl)methyl ester IUPAC Name: (6-nitro-2,3,4a,5-tetrahydro-1,4-benzodioxin-3-yl)methyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid (6-nitro-2,3,4a,5-tetrahydro-1,4-benzodioxin-3-yl)methyl ester Formula: C16H17NO7S MolecularWeight: 367.37368

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC2COC3=CC=C(CC3O2)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC2COC3=CC=C(CC3O2)[N+](=O)[O-]

InChI

InChI=1S/C16H17NO7S/c1-11-2-5-14(6-3-11)25(20,21)23-10-13-9-22-15-7-4-12(17(18)19)8-16(15)24-13/h2-7,13,16H,8-10H2,1H3