[4-(1,3-benzodioxol-4-yl)-4-methyl-2-oxidanyl-2-(trifluoromethyl)pentyl] 4-methylbenzenesulfonate

Systemtic Name: [4-(1,3-benzodioxol-4-yl)-4-methyl-2-oxidanyl-2-(trifluoromethyl)pentyl] 4-methylbenzenesulfonate Openeye Name: [4-(1,3-benzodioxol-4-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [4-(1,3-benzodioxol-4-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl] ester IUPAC Name: [4-(1,3-benzodioxol-4-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [4-(1,3-benzodioxol-4-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl] ester Formula: C21H23F3O6S MolecularWeight: 460.46393

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC(CC(C)(C)C2=C3C(=CC=C2)OCO3)(C(F)(F)F)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC(CC(C)(C)C2=C3C(=CC=C2)OCO3)(C(F)(F)F)O

InChI

InChI=1S/C21H23F3O6S/c1-14-7-9-15(10-8-14)31(26,27)30-12-20(25,21(22,23)24)11-19(2,3)16-5-4-6-17-18(16)29-13-28-17/h4-10,25H,11-13H2,1-3H3