3-[3-oxidanylidene-2-(4-sulfophenyl)-1H-pyrazol-5-yl]propanoic acid

Systemtic Name: 3-[3-oxidanylidene-2-(4-sulfophenyl)-1H-pyrazol-5-yl]propanoic acid Openeye Name: 3-[3-oxo-2-(4-sulfophenyl)-1H-pyrazol-5-yl]propanoic acid CAS Name: 3-[3-oxo-2-(4-sulfophenyl)-1H-pyrazol-5-yl]propanoic acid IUPAC Name: 3-[3-oxo-2-(4-sulfophenyl)-1H-pyrazol-5-yl]propanoic acid Traditional Name: 3-[5-keto-1-(4-sulfophenyl)-3-pyrazolin-3-yl]propionic acid Formula: C12H12N2O6S MolecularWeight: 312.29848

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1N2C(=O)C=C(N2)CCC(=O)O)S(=O)(=O)O

Isomeric SMILES

C1=CC(=CC=C1N2C(=O)C=C(N2)CCC(=O)O)S(=O)(=O)O

InChI

InChI=1S/C12H12N2O6S/c15-11-7-8(1-6-12(16)17)13-14(11)9-2-4-10(5-3-9)21(18,19)20/h2-5,7,13H,1,6H2,(H,16,17)(H,18,19,20)