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

Systemtic Name: [4-[[4-ethoxy-5-methyl-1,1-bis(oxidanylidene)-3,4-dihydro-2H-thiochromen-6-yl]carbonyl]-2-ethyl-pyrazol-3-yl] propane-1-sulfonate Openeye Name: [4-(4-ethoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-pyrazol-3-yl] propane-1-sulfonate CAS Name: 1-propanesulfonic acid IUPAC Name: [4-(4-ethoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethylpyrazol-3-yl] propane-1-sulfonate Traditional Name: propane-1-sulfonic acid [4-(4-ethoxy-1,1-diketo-5-methyl-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-ethyl-pyrazol-3-yl] ester Formula: C21H28N2O7S2 MolecularWeight: 484.58622

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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)CCC3OCC)C

Isomeric SMILES

CCCS(=O)(=O)OC1=C(C=NN1CC)C(=O)C2=C(C3=C(C=C2)S(=O)(=O)CCC3OCC)C

InChI

InChI=1S/C21H28N2O7S2/c1-5-11-32(27,28)30-21-16(13-22-23(21)6-2)20(24)15-8-9-18-19(14(15)4)17(29-7-3)10-12-31(18,25)26/h8-9,13,17H,5-7,10-12H2,1-4H3