4-(3-heptadecyl-5-oxidanylidene-4H-pyrazol-1-yl)-3-methyl-benzenesulfonic acid

Systemtic Name: 4-(3-heptadecyl-5-oxidanylidene-4H-pyrazol-1-yl)-3-methyl-benzenesulfonic acid Openeye Name: 4-(3-heptadecyl-5-oxo-4H-pyrazol-1-yl)-3-methyl-benzenesulfonic acid CAS Name: 4-(3-heptadecyl-5-oxo-4H-pyrazol-1-yl)-3-methylbenzenesulfonic acid IUPAC Name: 4-(3-heptadecyl-5-oxo-4H-pyrazol-1-yl)-3-methylbenzenesulfonic acid Traditional Name: 4-(3-heptadecyl-5-keto-2-pyrazolin-1-yl)-3-methyl-besylic acid Formula: C27H44N2O4S MolecularWeight: 492.71426

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC1=NN(C(=O)C1)C2=C(C=C(C=C2)S(=O)(=O)O)C

Isomeric SMILES

CCCCCCCCCCCCCCCCCC1=NN(C(=O)C1)C2=C(C=C(C=C2)S(=O)(=O)O)C

InChI

InChI=1S/C27H44N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-22-27(30)29(28-24)26-20-19-25(21-23(26)2)34(31,32)33/h19-21H,3-18,22H2,1-2H3,(H,31,32,33)