calcium 4-[[1-[(2-chlorophenyl)amino]-1,3-bis(oxidanylidene)butan-2-yl]diazenyl]-3-nitro-benzenesulfonate

Systemtic Name: calcium 4-[[1-[(2-chlorophenyl)amino]-1,3-bis(oxidanylidene)butan-2-yl]diazenyl]-3-nitro-benzenesulfonate Openeye Name: calcium 4-[1-[(2-chlorophenyl)carbamoyl]-2-oxo-propyl]azo-3-nitro-benzenesulfonate CAS Name: calcium 4-[1-(2-chloroanilino)-1,3-dioxobutan-2-yl]azo-3-nitrobenzenesulfonate IUPAC Name: calcium 4-[[1-(2-chloroanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-nitrobenzenesulfonate Traditional Name: calcium 4-[1-[(2-chlorophenyl)carbamoyl]-2-keto-propyl]azo-3-nitro-besylate Formula: C16H12CaClN4O7S+ MolecularWeight: 479.88508

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C(C(=O)NC1=CC=CC=C1Cl)N=NC2=C(C=C(C=C2)S(=O)(=O)[O-])[N+](=O)[O-].[Ca+2]

Isomeric SMILES

CC(=O)C(C(=O)NC1=CC=CC=C1Cl)N=NC2=C(C=C(C=C2)S(=O)(=O)[O-])[N+](=O)[O-].[Ca+2]

InChI

InChI=1S/C16H13ClN4O7S.Ca/c1-9(22)15(16(23)18-12-5-3-2-4-11(12)17)20-19-13-7-6-10(29(26,27)28)8-14(13)21(24)25;/h2-8,15H,1H3,(H,18,23)(H,26,27,28);/q;+2/p-1