4-[3,5-dimethyl-4-(2-oxidanylphenoxy)pyrazol-1-yl]benzoic acid; sulfuric acid

Systemtic Name: 4-[3,5-dimethyl-4-(2-oxidanylphenoxy)pyrazol-1-yl]benzoic acid; sulfuric acid Openeye Name: 4-[4-(2-hydroxyphenoxy)-3,5-dimethyl-pyrazol-1-yl]benzoic acid; sulfuric acid CAS Name: 4-[4-(2-hydroxyphenoxy)-3,5-dimethyl-1-pyrazolyl]benzoic acid; sulfuric acid IUPAC Name: 4-[4-(2-hydroxyphenoxy)-3,5-dimethylpyrazol-1-yl]benzoic acid; sulfuric acid Traditional Name: 4-[4-(2-hydroxyphenoxy)-3,5-dimethyl-pyrazol-1-yl]benzoic acid; sulfuric acid Formula: C18H18N2O8S MolecularWeight: 422.40912

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1C2=CC=C(C=C2)C(=O)O)C)OC3=CC=CC=C3O.OS(=O)(=O)O

Isomeric SMILES

CC1=C(C(=NN1C2=CC=C(C=C2)C(=O)O)C)OC3=CC=CC=C3O.OS(=O)(=O)O

InChI

InChI=1S/C18H16N2O4.H2O4S/c1-11-17(24-16-6-4-3-5-15(16)21)12(2)20(19-11)14-9-7-13(8-10-14)18(22)23;1-5(2,3)4/h3-10,21H,1-2H3,(H,22,23);(H2,1,2,3,4)