4-[(5-ethoxycarbonyl-4-oxidanylidene-3H-pyrazol-2-yl)methyl]benzene-1,3-disulfonic acid

Systemtic Name: 4-[(5-ethoxycarbonyl-4-oxidanylidene-3H-pyrazol-2-yl)methyl]benzene-1,3-disulfonic acid Openeye Name: 4-[(5-ethoxycarbonyl-4-oxo-3H-pyrazol-2-yl)methyl]benzene-1,3-disulfonic acid CAS Name: 4-[(5-ethoxycarbonyl-4-oxo-3H-pyrazol-2-yl)methyl]benzene-1,3-disulfonic acid IUPAC Name: 4-[(5-ethoxycarbonyl-4-oxo-3H-pyrazol-2-yl)methyl]benzene-1,3-disulfonic acid Traditional Name: 4-[(3-carbethoxy-4-keto-2-pyrazolin-1-yl)methyl]benzene-1,3-disulfonic acid Formula: C13H14N2O9S2 MolecularWeight: 406.38826

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=NN(CC1=O)CC2=C(C=C(C=C2)S(=O)(=O)O)S(=O)(=O)O

Isomeric SMILES

CCOC(=O)C1=NN(CC1=O)CC2=C(C=C(C=C2)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C13H14N2O9S2/c1-2-24-13(17)12-10(16)7-15(14-12)6-8-3-4-9(25(18,19)20)5-11(8)26(21,22)23/h3-5H,2,6-7H2,1H3,(H,18,19,20)(H,21,22,23)