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

Systemtic Name: 2-(3-ethoxycarbonyl-5-oxidanylidene-4H-pyrazol-1-yl)benzene-1,4-disulfonic acid Openeye Name: 2-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzene-1,4-disulfonic acid CAS Name: 2-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzene-1,4-disulfonic acid IUPAC Name: 2-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzene-1,4-disulfonic acid Traditional Name: 2-(3-carbethoxy-5-keto-2-pyrazolin-1-yl)benzene-1,4-disulfonic acid Formula: C12H12N2O9S2 MolecularWeight: 392.36168

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C12H12N2O9S2/c1-2-23-12(16)8-6-11(15)14(13-8)9-5-7(24(17,18)19)3-4-10(9)25(20,21)22/h3-5H,2,6H2,1H3,(H,17,18,19)(H,20,21,22)