sodium 4-[4-(2-hexadecoxyphenyl)-5-oxidanylidene-4H-pyrazol-1-yl]benzenesulfonate

Systemtic Name: sodium 4-[4-(2-hexadecoxyphenyl)-5-oxidanylidene-4H-pyrazol-1-yl]benzenesulfonate Openeye Name: sodium 4-[4-(2-hexadecoxyphenyl)-5-oxo-4H-pyrazol-1-yl]benzenesulfonate CAS Name: sodium 4-[4-(2-hexadecoxyphenyl)-5-oxo-4H-pyrazol-1-yl]benzenesulfonate IUPAC Name: sodium 4-[4-(2-hexadecoxyphenyl)-5-oxo-4H-pyrazol-1-yl]benzenesulfonate Traditional Name: sodium 4-[4-(2-cetyloxyphenyl)-5-keto-2-pyrazolin-1-yl]besylate Formula: C31H43N2NaO5S MolecularWeight: 578.73829

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOC1=CC=CC=C1C2C=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-].[Na+]

Isomeric SMILES

CCCCCCCCCCCCCCCCOC1=CC=CC=C1C2C=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C31H44N2O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24-38-30-19-16-15-18-28(30)29-25-32-33(31(29)34)26-20-22-27(23-21-26)39(35,36)37;/h15-16,18-23,25,29H,2-14,17,24H2,1H3,(H,35,36,37);/q;+1/p-1