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

Systemtic Name: 2-[2-(2-methyl-4-sulfo-phenyl)-3-oxidanylidene-1H-pyrazol-5-yl]propanoic acid Openeye Name: 2-[2-(2-methyl-4-sulfo-phenyl)-3-oxo-1H-pyrazol-5-yl]propanoic acid CAS Name: 2-[2-(2-methyl-4-sulfophenyl)-3-oxo-1H-pyrazol-5-yl]propanoic acid IUPAC Name: 2-[2-(2-methyl-4-sulfophenyl)-3-oxo-1H-pyrazol-5-yl]propanoic acid Traditional Name: 2-[5-keto-1-(2-methyl-4-sulfo-phenyl)-3-pyrazolin-3-yl]propionic acid Formula: C13H14N2O6S MolecularWeight: 326.32506

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)S(=O)(=O)O)N2C(=O)C=C(N2)C(C)C(=O)O

Isomeric SMILES

CC1=C(C=CC(=C1)S(=O)(=O)O)N2C(=O)C=C(N2)C(C)C(=O)O

InChI

InChI=1S/C13H14N2O6S/c1-7-5-9(22(19,20)21)3-4-11(7)15-12(16)6-10(14-15)8(2)13(17)18/h3-6,8,14H,1-2H3,(H,17,18)(H,19,20,21)