(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate CAS Name: 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 3-pyrrolidin-1-ylsulfonylbenzoate Traditional Name: 3-pyrrolidinosulfonylbenzoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C20H20N2O8S MolecularWeight: 448.4464

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)S(=O)(=O)C2=CC=CC(=C2)C(=O)OCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4

Isomeric SMILES

C1CCN(C1)S(=O)(=O)C2=CC=CC(=C2)C(=O)OCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4

InChI

InChI=1S/C20H20N2O8S/c23-20(14-4-3-5-18(10-14)31(26,27)21-6-1-2-7-21)29-12-16-9-17(22(24)25)8-15-11-28-13-30-19(15)16/h3-5,8-10H,1-2,6-7,11-13H2