2-[1-(3-ethoxy-4-methoxy-phenyl)-2-methylsulfonyl-ethyl]-4,5-dinitro-isoindole-1,3-dione

Systemtic Name: 2-[1-(3-ethoxy-4-methoxy-phenyl)-2-methylsulfonyl-ethyl]-4,5-dinitro-isoindole-1,3-dione Openeye Name: 2-[1-(3-ethoxy-4-methoxy-phenyl)-2-methylsulfonyl-ethyl]-4,5-dinitro-isoindoline-1,3-dione CAS Name: 2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4,5-dinitroisoindole-1,3-dione IUPAC Name: 2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4,5-dinitroisoindole-1,3-dione Traditional Name: 2-[1-(3-ethoxy-4-methoxy-phenyl)-2-mesyl-ethyl]-4,5-dinitro-isoindoline-1,3-quinone Formula: C20H19N3O10S MolecularWeight: 493.44396

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=CC(=C1)C(CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])OC

Isomeric SMILES

CCOC1=C(C=CC(=C1)C(CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])OC

InChI

InChI=1S/C20H19N3O10S/c1-4-33-16-9-11(5-8-15(16)32-2)14(10-34(3,30)31)21-19(24)12-6-7-13(22(26)27)18(23(28)29)17(12)20(21)25/h5-9,14H,4,10H2,1-3H3