(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-methyl-5-morpholin-4-ylsulfonyl-benzoate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-methyl-5-morpholin-4-ylsulfonyl-benzoate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-methyl-5-morpholinosulfonyl-benzoate CAS Name: 2-methyl-5-(4-morpholinylsulfonyl)benzoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate Traditional Name: 2-methyl-5-morpholinosulfonyl-benzoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C21H22N2O9S MolecularWeight: 478.47238

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)S(=O)(=O)N2CCOCC2)C(=O)OCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4

Isomeric SMILES

CC1=C(C=C(C=C1)S(=O)(=O)N2CCOCC2)C(=O)OCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4

InChI

InChI=1S/C21H22N2O9S/c1-14-2-3-18(33(27,28)22-4-6-29-7-5-22)10-19(14)21(24)31-12-16-9-17(23(25)26)8-15-11-30-13-32-20(15)16/h2-3,8-10H,4-7,11-13H2,1H3