sodium 4-[(3-isocyano-5-oxidanylidene-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzenesulfonate

Systemtic Name: sodium 4-[(3-isocyano-5-oxidanylidene-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzenesulfonate Openeye Name: sodium 4-[(3-isocyano-5-oxo-1-phenyl-4H-pyrazol-4-yl)azo]benzenesulfonate CAS Name: sodium 4-[(3-isocyano-5-oxo-1-phenyl-4H-pyrazol-4-yl)azo]benzenesulfonate IUPAC Name: sodium 4-[(3-isocyano-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzenesulfonate Traditional Name: sodium 4-[(3-isocyano-5-keto-1-phenyl-2-pyrazolin-4-yl)azo]besylate Formula: C16H10N5NaO4S MolecularWeight: 391.33647

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Descriptors Computed from Structure

Canonical SMILES:

[C-]#[N+]C1=NN(C(=O)C1N=NC2=CC=C(C=C2)S(=O)(=O)[O-])C3=CC=CC=C3.[Na+]

Isomeric SMILES

[C-]#[N+]C1=NN(C(=O)C1N=NC2=CC=C(C=C2)S(=O)(=O)[O-])C3=CC=CC=C3.[Na+]

InChI

InChI=1S/C16H11N5O4S.Na/c1-17-15-14(16(22)21(20-15)12-5-3-2-4-6-12)19-18-11-7-9-13(10-8-11)26(23,24)25;/h2-10,14H,(H,23,24,25);/q;+1/p-1