[3-[methoxycarbonyl-(5-methyl-5-oxidanyl-hexyl)amino]phenyl] 4-methylbenzenesulfonate

Systemtic Name: [3-[methoxycarbonyl-(5-methyl-5-oxidanyl-hexyl)amino]phenyl] 4-methylbenzenesulfonate Openeye Name: [3-[(5-hydroxy-5-methyl-hexyl)-methoxycarbonyl-amino]phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [3-[(5-hydroxy-5-methylhexyl)-methoxycarbonylamino]phenyl] ester IUPAC Name: [3-[(5-hydroxy-5-methylhexyl)-methoxycarbonylamino]phenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [3-[carbomethoxy-(5-hydroxy-5-methyl-hexyl)amino]phenyl] ester Formula: C22H29NO6S MolecularWeight: 435.53376

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC(=C2)N(CCCCC(C)(C)O)C(=O)OC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC(=C2)N(CCCCC(C)(C)O)C(=O)OC

InChI

InChI=1S/C22H29NO6S/c1-17-10-12-20(13-11-17)30(26,27)29-19-9-7-8-18(16-19)23(21(24)28-4)15-6-5-14-22(2,3)25/h7-13,16,25H,5-6,14-15H2,1-4H3