[2-ethyl-4-[[4,4,5,8-tetramethyl-1,1-bis(oxidanylidene)-2,3-dihydrothiochromen-6-yl]carbonyl]pyrazol-3-yl] octane-1-sulfonate

Systemtic Name: [2-ethyl-4-[[4,4,5,8-tetramethyl-1,1-bis(oxidanylidene)-2,3-dihydrothiochromen-6-yl]carbonyl]pyrazol-3-yl] octane-1-sulfonate Openeye Name: [2-ethyl-4-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-3-yl] octane-1-sulfonate CAS Name: 1-octanesulfonic acid IUPAC Name: [2-ethyl-4-(4,4,5,8-tetramethyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-3-yl] octane-1-sulfonate Traditional Name: octane-1-sulfonic acid [4-(1,1-diketo-4,4,5,8-tetramethyl-2,3-dihydrothiochromene-6-carbonyl)-2-ethyl-pyrazol-3-yl] ester Formula: C27H40N2O6S2 MolecularWeight: 552.7463

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCS(=O)(=O)OC1=C(C=NN1CC)C(=O)C2=CC(=C3C(=C2C)C(CCS3(=O)=O)(C)C)C

Isomeric SMILES

CCCCCCCCS(=O)(=O)OC1=C(C=NN1CC)C(=O)C2=CC(=C3C(=C2C)C(CCS3(=O)=O)(C)C)C

InChI

InChI=1S/C27H40N2O6S2/c1-7-9-10-11-12-13-15-37(33,34)35-26-22(18-28-29(26)8-2)24(30)21-17-19(3)25-23(20(21)4)27(5,6)14-16-36(25,31)32/h17-18H,7-16H2,1-6H3