4-[4-butyl-5-oxidanyl-3-oxidanylidene-2-(4-sulfophenyl)pyrazol-1-yl]benzenesulfonic acid

Systemtic Name: 4-[4-butyl-5-oxidanyl-3-oxidanylidene-2-(4-sulfophenyl)pyrazol-1-yl]benzenesulfonic acid Openeye Name: 4-[4-butyl-5-hydroxy-3-oxo-2-(4-sulfophenyl)pyrazol-1-yl]benzenesulfonic acid CAS Name: 4-[4-butyl-5-hydroxy-3-oxo-2-(4-sulfophenyl)-1-pyrazolyl]benzenesulfonic acid IUPAC Name: 4-[4-butyl-5-hydroxy-3-oxo-2-(4-sulfophenyl)pyrazol-1-yl]benzenesulfonic acid Traditional Name: 4-[4-butyl-5-hydroxy-3-keto-2-(4-sulfophenyl)-3-pyrazolin-1-yl]besylic acid Formula: C19H20N2O8S2 MolecularWeight: 468.5007

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=C(N(N(C1=O)C2=CC=C(C=C2)S(=O)(=O)O)C3=CC=C(C=C3)S(=O)(=O)O)O

Isomeric SMILES

CCCCC1=C(N(N(C1=O)C2=CC=C(C=C2)S(=O)(=O)O)C3=CC=C(C=C3)S(=O)(=O)O)O

InChI

InChI=1S/C19H20N2O8S2/c1-2-3-4-17-18(22)20(13-5-9-15(10-6-13)30(24,25)26)21(19(17)23)14-7-11-16(12-8-14)31(27,28)29/h5-12,22H,2-4H2,1H3,(H,24,25,26)(H,27,28,29)