[2-ethyl-4-[[5-methyl-1,1-bis(oxidanylidene)-3,4-dihydro-2H-thiochromen-6-yl]carbonyl]pyrazol-3-yl] propane-1-sulfonate

Systemtic Name: [2-ethyl-4-[[5-methyl-1,1-bis(oxidanylidene)-3,4-dihydro-2H-thiochromen-6-yl]carbonyl]pyrazol-3-yl] propane-1-sulfonate Openeye Name: [2-ethyl-4-(5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-3-yl] propane-1-sulfonate CAS Name: 1-propanesulfonic acid IUPAC Name: [2-ethyl-4-(5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-3-yl] propane-1-sulfonate Traditional Name: propane-1-sulfonic acid [4-(1,1-diketo-5-methyl-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-pyrazol-3-yl] ester Formula: C19H24N2O6S2 MolecularWeight: 440.53366

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Descriptors Computed from Structure

Canonical SMILES:

CCCS(=O)(=O)OC1=C(C=NN1CC)C(=O)C2=C(C3=C(C=C2)S(=O)(=O)CCC3)C

Isomeric SMILES

CCCS(=O)(=O)OC1=C(C=NN1CC)C(=O)C2=C(C3=C(C=C2)S(=O)(=O)CCC3)C

InChI

InChI=1S/C19H24N2O6S2/c1-4-10-29(25,26)27-19-16(12-20-21(19)5-2)18(22)15-8-9-17-14(13(15)3)7-6-11-28(17,23)24/h8-9,12H,4-7,10-11H2,1-3H3