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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H14N2O9S2/c1-2-24-13(17)10-6-12(16)15(14-10)7-8-3-4-9(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)