2-[4-[2,2-bis(ethylsulfonyl)ethenyl]-5-methyl-3-oxidanylidene-1H-pyrazol-2-yl]terephthalic acid

Systemtic Name: 2-[4-[2,2-bis(ethylsulfonyl)ethenyl]-5-methyl-3-oxidanylidene-1H-pyrazol-2-yl]terephthalic acid Openeye Name: 2-[4-[2,2-bis(ethylsulfonyl)vinyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]terephthalic acid CAS Name: 2-[4-[2,2-bis(ethylsulfonyl)ethenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]terephthalic acid IUPAC Name: 2-[4-[2,2-bis(ethylsulfonyl)ethenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]terephthalic acid Traditional Name: 2-[4-(2,2-diesylvinyl)-5-keto-3-methyl-3-pyrazolin-1-yl]terephthalic acid Formula: C18H20N2O9S2 MolecularWeight: 472.4894

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Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)C(=CC1=C(NN(C1=O)C2=C(C=CC(=C2)C(=O)O)C(=O)O)C)S(=O)(=O)CC

Isomeric SMILES

CCS(=O)(=O)C(=CC1=C(NN(C1=O)C2=C(C=CC(=C2)C(=O)O)C(=O)O)C)S(=O)(=O)CC

InChI

InChI=1S/C18H20N2O9S2/c1-4-30(26,27)15(31(28,29)5-2)9-13-10(3)19-20(16(13)21)14-8-11(17(22)23)6-7-12(14)18(24)25/h6-9,19H,4-5H2,1-3H3,(H,22,23)(H,24,25)