4-[(4E)-4-[(4-butanoyloxy-3-methoxy-phenyl)methylidene]-3-methyl-5-oxidanylidene-pyrazol-1-yl]benzenesulfonic acid

Systemtic Name: 4-[(4E)-4-[(4-butanoyloxy-3-methoxy-phenyl)methylidene]-3-methyl-5-oxidanylidene-pyrazol-1-yl]benzenesulfonic acid Openeye Name: 4-[(4E)-4-[(4-butanoyloxy-3-methoxy-phenyl)methylene]-3-methyl-5-oxo-pyrazol-1-yl]benzenesulfonic acid CAS Name: 4-[(4E)-4-[[3-methoxy-4-(1-oxobutoxy)phenyl]methylidene]-3-methyl-5-oxo-1-pyrazolyl]benzenesulfonic acid IUPAC Name: 4-[(4E)-4-[(4-butanoyloxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid Traditional Name: 4-[(4E)-4-(4-butyryloxy-3-methoxy-benzylidene)-5-keto-3-methyl-2-pyrazolin-1-yl]besylic acid Formula: C22H22N2O7S MolecularWeight: 458.48428

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)OC1=C(C=C(C=C1)C=C2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C)OC

Isomeric SMILES

CCCC(=O)OC1=C(C=C(C=C1)/C=C/2\C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C)OC

InChI

InChI=1S/C22H22N2O7S/c1-4-5-21(25)31-19-11-6-15(13-20(19)30-3)12-18-14(2)23-24(22(18)26)16-7-9-17(10-8-16)32(27,28)29/h6-13H,4-5H2,1-3H3,(H,27,28,29)/b18-12+