2-[2-(2-chloranyl-6-methyl-4-sulfo-phenyl)-3-oxidanylidene-1H-pyrazol-5-yl]propanoic acid

Systemtic Name: 2-[2-(2-chloranyl-6-methyl-4-sulfo-phenyl)-3-oxidanylidene-1H-pyrazol-5-yl]propanoic acid Openeye Name: 2-[2-(2-chloro-6-methyl-4-sulfo-phenyl)-3-oxo-1H-pyrazol-5-yl]propanoic acid CAS Name: 2-[2-(2-chloro-6-methyl-4-sulfophenyl)-3-oxo-1H-pyrazol-5-yl]propanoic acid IUPAC Name: 2-[2-(2-chloro-6-methyl-4-sulfophenyl)-3-oxo-1H-pyrazol-5-yl]propanoic acid Traditional Name: 2-[1-(2-chloro-6-methyl-4-sulfo-phenyl)-5-keto-3-pyrazolin-3-yl]propionic acid Formula: C13H13ClN2O6S MolecularWeight: 360.77012

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1N2C(=O)C=C(N2)C(C)C(=O)O)Cl)S(=O)(=O)O

Isomeric SMILES

CC1=CC(=CC(=C1N2C(=O)C=C(N2)C(C)C(=O)O)Cl)S(=O)(=O)O

InChI

InChI=1S/C13H13ClN2O6S/c1-6-3-8(23(20,21)22)4-9(14)12(6)16-11(17)5-10(15-16)7(2)13(18)19/h3-5,7,15H,1-2H3,(H,18,19)(H,20,21,22)