5-oxidanylidene-1-[phenyl(2-sulfobutoxy)methyl]-4H-pyrazole-3-carboxylic acid

Systemtic Name: 5-oxidanylidene-1-[phenyl(2-sulfobutoxy)methyl]-4H-pyrazole-3-carboxylic acid Openeye Name: 5-oxo-1-[phenyl(2-sulfobutoxy)methyl]-4H-pyrazole-3-carboxylic acid CAS Name: 5-oxo-1-[phenyl(2-sulfobutoxy)methyl]-4H-pyrazole-3-carboxylic acid IUPAC Name: 5-oxo-1-[phenyl(2-sulfobutoxy)methyl]-4H-pyrazole-3-carboxylic acid Traditional Name: 5-keto-1-[phenyl(2-sulfobutoxy)methyl]-2-pyrazoline-3-carboxylic acid Formula: C15H18N2O7S MolecularWeight: 370.37762

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Descriptors Computed from Structure

Canonical SMILES:

CCC(COC(C1=CC=CC=C1)N2C(=O)CC(=N2)C(=O)O)S(=O)(=O)O

Isomeric SMILES

CCC(COC(C1=CC=CC=C1)N2C(=O)CC(=N2)C(=O)O)S(=O)(=O)O

InChI

InChI=1S/C15H18N2O7S/c1-2-11(25(21,22)23)9-24-14(10-6-4-3-5-7-10)17-13(18)8-12(16-17)15(19)20/h3-7,11,14H,2,8-9H2,1H3,(H,19,20)(H,21,22,23)