[2-(1-ethyl-2,5-dimethyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate

Systemtic Name: [2-(1-ethyl-2,5-dimethyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate Openeye Name: [2-(1-ethyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethyl] 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid [2-(1-ethyl-2,5-dimethyl-3-pyrrolyl)-2-oxoethyl] ester IUPAC Name: [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [2-(1-ethyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C18H20N2O7S MolecularWeight: 408.4256

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=CC(=C1C)C(=O)COC(=O)C2=CC(=C(C=C2)S(=O)(=O)C)[N+](=O)[O-])C

Isomeric SMILES

CCN1C(=CC(=C1C)C(=O)COC(=O)C2=CC(=C(C=C2)S(=O)(=O)C)[N+](=O)[O-])C

InChI

InChI=1S/C18H20N2O7S/c1-5-19-11(2)8-14(12(19)3)16(21)10-27-18(22)13-6-7-17(28(4,25)26)15(9-13)20(23)24/h6-9H,5,10H2,1-4H3