5-(3-heptadecyl-5-oxidanylidene-4-propan-2-yl-4H-pyrazol-1-yl)-2-phenoxy-benzenesulfonic acid

Systemtic Name: 5-(3-heptadecyl-5-oxidanylidene-4-propan-2-yl-4H-pyrazol-1-yl)-2-phenoxy-benzenesulfonic acid Openeye Name: 5-(3-heptadecyl-4-isopropyl-5-oxo-4H-pyrazol-1-yl)-2-phenoxy-benzenesulfonic acid CAS Name: 5-(3-heptadecyl-5-oxo-4-propan-2-yl-4H-pyrazol-1-yl)-2-phenoxybenzenesulfonic acid IUPAC Name: 5-(3-heptadecyl-5-oxo-4-propan-2-yl-4H-pyrazol-1-yl)-2-phenoxybenzenesulfonic acid Traditional Name: 5-(3-heptadecyl-4-isopropyl-5-keto-2-pyrazolin-1-yl)-2-phenoxy-besylic acid Formula: C35H52N2O5S MolecularWeight: 612.86278

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC1=NN(C(=O)C1C(C)C)C2=CC(=C(C=C2)OC3=CC=CC=C3)S(=O)(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCC1=NN(C(=O)C1C(C)C)C2=CC(=C(C=C2)OC3=CC=CC=C3)S(=O)(=O)O

InChI

InChI=1S/C35H52N2O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-31-34(28(2)3)35(38)37(36-31)29-25-26-32(33(27-29)43(39,40)41)42-30-22-19-18-20-23-30/h18-20,22-23,25-28,34H,4-17,21,24H2,1-3H3,(H,39,40,41)