[2-ethyl-4-[[4-methoxy-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-[[4-methoxy-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-(4-methoxy-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-(4-methoxy-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-4-methoxy-5-methyl-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-pyrazol-3-yl] ester Formula: C20H26N2O7S2 MolecularWeight: 470.55964

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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)CCC3OC)C

Isomeric SMILES

CCCS(=O)(=O)OC1=C(C=NN1CC)C(=O)C2=C(C3=C(C=C2)S(=O)(=O)CCC3OC)C

InChI

InChI=1S/C20H26N2O7S2/c1-5-10-31(26,27)29-20-15(12-21-22(20)6-2)19(23)14-7-8-17-18(13(14)3)16(28-4)9-11-30(17,24)25/h7-8,12,16H,5-6,9-11H2,1-4H3