4-[[1,3-bis(oxidanylidene)-1-phenylazanyl-butan-2-yl]diazenyl]-3-nitro-benzenesulfonic acid

Systemtic Name: 4-[[1,3-bis(oxidanylidene)-1-phenylazanyl-butan-2-yl]diazenyl]-3-nitro-benzenesulfonic acid Openeye Name: 3-nitro-4-[2-oxo-1-(phenylcarbamoyl)propyl]azo-benzenesulfonic acid CAS Name: 4-(1-anilino-1,3-dioxobutan-2-yl)azo-3-nitrobenzenesulfonic acid IUPAC Name: 4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-nitrobenzenesulfonic acid Traditional Name: 4-[2-keto-1-(phenylcarbamoyl)propyl]azo-3-nitro-besylic acid Formula: C16H14N4O7S MolecularWeight: 406.36996

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C(C(=O)NC1=CC=CC=C1)N=NC2=C(C=C(C=C2)S(=O)(=O)O)[N+](=O)[O-]

Isomeric SMILES

CC(=O)C(C(=O)NC1=CC=CC=C1)N=NC2=C(C=C(C=C2)S(=O)(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C16H14N4O7S/c1-10(21)15(16(22)17-11-5-3-2-4-6-11)19-18-13-8-7-12(28(25,26)27)9-14(13)20(23)24/h2-9,15H,1H3,(H,17,22)(H,25,26,27)