[4-[[3,3-dimethyl-1,1-bis(oxidanylidene)-2H-1-benzothiophen-5-yl]carbonyl]-2-methyl-pyrazol-3-yl] propane-1-sulfonate

Systemtic Name: [4-[[3,3-dimethyl-1,1-bis(oxidanylidene)-2H-1-benzothiophen-5-yl]carbonyl]-2-methyl-pyrazol-3-yl] propane-1-sulfonate Openeye Name: [4-(3,3-dimethyl-1,1-dioxo-2H-benzothiophene-5-carbonyl)-2-methyl-pyrazol-3-yl] propane-1-sulfonate CAS Name: 1-propanesulfonic acid IUPAC Name: [4-(3,3-dimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)-2-methylpyrazol-3-yl] propane-1-sulfonate Traditional Name: propane-1-sulfonic acid [4-(1,1-diketo-3,3-dimethyl-2H-benzothiophene-5-carbonyl)-2-methyl-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=NN1C)C(=O)C2=CC3=C(C=C2)S(=O)(=O)CC3(C)C

Isomeric SMILES

CCCS(=O)(=O)OC1=C(C=NN1C)C(=O)C2=CC3=C(C=C2)S(=O)(=O)CC3(C)C

InChI

InChI=1S/C18H22N2O6S2/c1-5-8-28(24,25)26-17-13(10-19-20(17)4)16(21)12-6-7-15-14(9-12)18(2,3)11-27(15,22)23/h6-7,9-10H,5,8,11H2,1-4H3