4-[(4E)-3-cyano-4-[1-(2-cyano-6-oxidanyl-4-pyrazol-1-yl-phenyl)sulfonyloxypentan-3-ylidene]-5-oxidanylidene-pyrazol-1-yl]benzenesulfonic acid

Systemtic Name: 4-[(4E)-3-cyano-4-[1-(2-cyano-6-oxidanyl-4-pyrazol-1-yl-phenyl)sulfonyloxypentan-3-ylidene]-5-oxidanylidene-pyrazol-1-yl]benzenesulfonic acid Openeye Name: 4-[(4E)-3-cyano-4-[3-(2-cyano-6-hydroxy-4-pyrazol-1-yl-phenyl)sulfonyloxy-1-ethyl-propylidene]-5-oxo-pyrazol-1-yl]benzenesulfonic acid CAS Name: 4-[(4E)-3-cyano-4-[1-[2-cyano-6-hydroxy-4-(1-pyrazolyl)phenyl]sulfonyloxypentan-3-ylidene]-5-oxo-1-pyrazolyl]benzenesulfonic acid IUPAC Name: 4-[(4E)-3-cyano-4-[1-(2-cyano-6-hydroxy-4-pyrazol-1-ylphenyl)sulfonyloxypentan-3-ylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid Traditional Name: 4-[(4E)-3-cyano-4-[3-(2-cyano-6-hydroxy-4-pyrazol-1-yl-phenyl)sulfonyloxy-1-ethyl-propylidene]-5-keto-2-pyrazolin-1-yl]besylic acid Formula: C25H20N6O8S2 MolecularWeight: 596.5917

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=C1C(=NN(C1=O)C2=CC=C(C=C2)S(=O)(=O)O)C#N)CCOS(=O)(=O)C3=C(C=C(C=C3C#N)N4C=CC=N4)O

Isomeric SMILES

CC/C(=C\1/C(=NN(C1=O)C2=CC=C(C=C2)S(=O)(=O)O)C#N)/CCOS(=O)(=O)C3=C(C=C(C=C3C#N)N4C=CC=N4)O

InChI

InChI=1S/C25H20N6O8S2/c1-2-16(23-21(15-27)29-31(25(23)33)18-4-6-20(7-5-18)40(34,35)36)8-11-39-41(37,38)24-17(14-26)12-19(13-22(24)32)30-10-3-9-28-30/h3-7,9-10,12-13,32H,2,8,11H2,1H3,(H,34,35,36)/b23-16+