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

Systemtic Name: [4-[[1,1-bis(oxidanylidene)-3,4-dihydro-2H-thiochromen-2-yl]carbonyl]-2-ethyl-pyrazol-3-yl] propane-1-sulfonate Openeye Name: [4-(1,1-dioxo-3,4-dihydro-2H-thiochromene-2-carbonyl)-2-ethyl-pyrazol-3-yl] propane-1-sulfonate CAS Name: 1-propanesulfonic acid IUPAC Name: [4-(1,1-dioxo-3,4-dihydro-2H-thiochromene-2-carbonyl)-2-ethylpyrazol-3-yl] propane-1-sulfonate Traditional Name: propane-1-sulfonic acid [4-(1,1-diketo-3,4-dihydro-2H-thiochromene-2-carbonyl)-2-ethyl-pyrazol-3-yl] ester Formula: C18H22N2O6S2 MolecularWeight: 426.50708

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Descriptors Computed from Structure

Canonical SMILES:

CCCS(=O)(=O)OC1=C(C=NN1CC)C(=O)C2CCC3=CC=CC=C3S2(=O)=O

Isomeric SMILES

CCCS(=O)(=O)OC1=C(C=NN1CC)C(=O)C2CCC3=CC=CC=C3S2(=O)=O

InChI

InChI=1S/C18H22N2O6S2/c1-3-11-27(22,23)26-18-14(12-19-20(18)4-2)17(21)16-10-9-13-7-5-6-8-15(13)28(16,24)25/h5-8,12,16H,3-4,9-11H2,1-2H3