[4-(7-bromanyl-1,3-benzodioxol-4-yl)-4-methyl-2-oxidanyl-2-(trifluoromethyl)pentyl] 4-methylbenzenesulfonate

Systemtic Name: [4-(7-bromanyl-1,3-benzodioxol-4-yl)-4-methyl-2-oxidanyl-2-(trifluoromethyl)pentyl] 4-methylbenzenesulfonate Openeye Name: [4-(7-bromo-1,3-benzodioxol-4-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [4-(7-bromo-1,3-benzodioxol-4-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl] ester IUPAC Name: [4-(7-bromo-1,3-benzodioxol-4-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [4-(7-bromo-1,3-benzodioxol-4-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl] ester Formula: C21H22BrF3O6S MolecularWeight: 539.35999

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H22BrF3O6S/c1-13-4-6-14(7-5-13)32(27,28)31-11-20(26,21(23,24)25)10-19(2,3)15-8-9-16(22)18-17(15)29-12-30-18/h4-9,26H,10-12H2,1-3H3