5-oxidanylidene-1-[2-(4-sulfophenyl)ethyl]-4H-pyrazole-3-carboxylic acid

Systemtic Name: 5-oxidanylidene-1-[2-(4-sulfophenyl)ethyl]-4H-pyrazole-3-carboxylic acid Openeye Name: 5-oxo-1-[2-(4-sulfophenyl)ethyl]-4H-pyrazole-3-carboxylic acid CAS Name: 5-oxo-1-[2-(4-sulfophenyl)ethyl]-4H-pyrazole-3-carboxylic acid IUPAC Name: 5-oxo-1-[2-(4-sulfophenyl)ethyl]-4H-pyrazole-3-carboxylic acid Traditional Name: 5-keto-1-[2-(4-sulfophenyl)ethyl]-2-pyrazoline-3-carboxylic acid Formula: C12H12N2O6S MolecularWeight: 312.29848

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=NN(C1=O)CCC2=CC=C(C=C2)S(=O)(=O)O)C(=O)O

Isomeric SMILES

C1C(=NN(C1=O)CCC2=CC=C(C=C2)S(=O)(=O)O)C(=O)O

InChI

InChI=1S/C12H12N2O6S/c15-11-7-10(12(16)17)13-14(11)6-5-8-1-3-9(4-2-8)21(18,19)20/h1-4H,5-7H2,(H,16,17)(H,18,19,20)