3-oxidanylidene-2-(4-phenoxy-3-sulfo-phenyl)-1H-pyrazole-5-carboxylic acid

Systemtic Name: 3-oxidanylidene-2-(4-phenoxy-3-sulfo-phenyl)-1H-pyrazole-5-carboxylic acid Openeye Name: 3-oxo-2-(4-phenoxy-3-sulfo-phenyl)-1H-pyrazole-5-carboxylic acid CAS Name: 3-oxo-2-(4-phenoxy-3-sulfophenyl)-1H-pyrazole-5-carboxylic acid IUPAC Name: 3-oxo-2-(4-phenoxy-3-sulfophenyl)-1H-pyrazole-5-carboxylic acid Traditional Name: 5-keto-1-(4-phenoxy-3-sulfo-phenyl)-3-pyrazoline-3-carboxylic acid Formula: C16H12N2O7S MolecularWeight: 376.34068

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)OC2=C(C=C(C=C2)N3C(=O)C=C(N3)C(=O)O)S(=O)(=O)O

Isomeric SMILES

C1=CC=C(C=C1)OC2=C(C=C(C=C2)N3C(=O)C=C(N3)C(=O)O)S(=O)(=O)O

InChI

InChI=1S/C16H12N2O7S/c19-15-9-12(16(20)21)17-18(15)10-6-7-13(14(8-10)26(22,23)24)25-11-4-2-1-3-5-11/h1-9,17H,(H,20,21)(H,22,23,24)