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

Systemtic Name: 5-(4-bromanyl-3-heptadecyl-5-oxidanylidene-4H-pyrazol-1-yl)-2-phenoxy-benzenesulfonic acid Openeye Name: 5-(4-bromo-3-heptadecyl-5-oxo-4H-pyrazol-1-yl)-2-phenoxy-benzenesulfonic acid CAS Name: 5-(4-bromo-3-heptadecyl-5-oxo-4H-pyrazol-1-yl)-2-phenoxybenzenesulfonic acid IUPAC Name: 5-(4-bromo-3-heptadecyl-5-oxo-4H-pyrazol-1-yl)-2-phenoxybenzenesulfonic acid Traditional Name: 5-(4-bromo-3-heptadecyl-5-keto-2-pyrazolin-1-yl)-2-phenoxy-besylic acid Formula: C32H45BrN2O5S MolecularWeight: 649.6791

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC1=NN(C(=O)C1Br)C2=CC(=C(C=C2)OC3=CC=CC=C3)S(=O)(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCC1=NN(C(=O)C1Br)C2=CC(=C(C=C2)OC3=CC=CC=C3)S(=O)(=O)O

InChI

InChI=1S/C32H45BrN2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-28-31(33)32(36)35(34-28)26-23-24-29(30(25-26)41(37,38)39)40-27-20-17-16-18-21-27/h16-18,20-21,23-25,31H,2-15,19,22H2,1H3,(H,37,38,39)