sodium 4-methoxy-3-[[3-(3-nitrophenyl)-3-oxidanylidene-propanoyl]amino]benzenesulfonic acid

Systemtic Name: sodium 4-methoxy-3-[[3-(3-nitrophenyl)-3-oxidanylidene-propanoyl]amino]benzenesulfonic acid Openeye Name: sodium 4-methoxy-3-[[3-(3-nitrophenyl)-3-oxo-propanoyl]amino]benzenesulfonic acid CAS Name: sodium 4-methoxy-3-[[3-(3-nitrophenyl)-1,3-dioxopropyl]amino]benzenesulfonic acid IUPAC Name: sodium 4-methoxy-3-[[3-(3-nitrophenyl)-3-oxopropanoyl]amino]benzenesulfonic acid Traditional Name: sodium 3-[[3-keto-3-(3-nitrophenyl)propanoyl]amino]-4-methoxy-besylic acid Formula: C16H14N2NaO8S+ MolecularWeight: 417.34573

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)S(=O)(=O)O)NC(=O)CC(=O)C2=CC(=CC=C2)[N+](=O)[O-].[Na+]

Isomeric SMILES

COC1=C(C=C(C=C1)S(=O)(=O)O)NC(=O)CC(=O)C2=CC(=CC=C2)[N+](=O)[O-].[Na+]

InChI

InChI=1S/C16H14N2O8S.Na/c1-26-15-6-5-12(27(23,24)25)8-13(15)17-16(20)9-14(19)10-3-2-4-11(7-10)18(21)22;/h2-8H,9H2,1H3,(H,17,20)(H,23,24,25);/q;+1