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

Systemtic Name: [6-(1-ethyl-5-propylsulfonyloxy-pyrazol-4-yl)carbonyl-5-methyl-1,1-bis(oxidanylidene)-3,4-dihydro-2H-thiochromen-4-yl] propane-1-sulfonate Openeye Name: [6-(1-ethyl-5-propylsulfonyloxy-pyrazole-4-carbonyl)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl] propane-1-sulfonate CAS Name: 1-propanesulfonic acid IUPAC Name: [6-(1-ethyl-5-propylsulfonyloxypyrazole-4-carbonyl)-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl] propane-1-sulfonate Traditional Name: propane-1-sulfonic acid [6-(1-ethyl-5-propylsulfonyloxy-pyrazole-4-carbonyl)-1,1-diketo-5-methyl-3,4-dihydro-2H-thiochromen-4-yl] ester Formula: C22H30N2O9S3 MolecularWeight: 562.6766

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCS(=O)(=O)OC1CCS(=O)(=O)C2=C1C(=C(C=C2)C(=O)C3=C(N(N=C3)CC)OS(=O)(=O)CCC)C

Isomeric SMILES

CCCS(=O)(=O)OC1CCS(=O)(=O)C2=C1C(=C(C=C2)C(=O)C3=C(N(N=C3)CC)OS(=O)(=O)CCC)C

InChI

InChI=1S/C22H30N2O9S3/c1-5-11-35(28,29)32-18-10-13-34(26,27)19-9-8-16(15(4)20(18)19)21(25)17-14-23-24(7-3)22(17)33-36(30,31)12-6-2/h8-9,14,18H,5-7,10-13H2,1-4H3