(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonyl-benzoate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonyl-benzoate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonyl-benzoate CAS Name: 4-methoxy-3-(1-pyrrolidinylsulfonyl)benzoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate Traditional Name: 4-methoxy-3-pyrrolidinosulfonyl-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:

COC1=C(C=C(C=C1)C(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3)S(=O)(=O)N4CCCC4

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3)S(=O)(=O)N4CCCC4

InChI

InChI=1S/C21H22N2O9S/c1-29-18-5-4-14(10-19(18)33(27,28)22-6-2-3-7-22)21(24)31-12-16-9-17(23(25)26)8-15-11-30-13-32-20(15)16/h4-5,8-10H,2-3,6-7,11-13H2,1H3