[2-[2-[(2,6-dimethylphenyl)methylsulfanyl]-5-nitro-phenyl]-2-methyl-propyl] 4-methylbenzenesulfonate

Systemtic Name: [2-[2-[(2,6-dimethylphenyl)methylsulfanyl]-5-nitro-phenyl]-2-methyl-propyl] 4-methylbenzenesulfonate Openeye Name: [2-[2-[(2,6-dimethylphenyl)methylsulfanyl]-5-nitro-phenyl]-2-methyl-propyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [2-[2-[(2,6-dimethylphenyl)methylthio]-5-nitrophenyl]-2-methylpropyl] ester IUPAC Name: [2-[2-[(2,6-dimethylphenyl)methylsulfanyl]-5-nitrophenyl]-2-methylpropyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [2-[2-[(2,6-dimethylbenzyl)thio]-5-nitro-phenyl]-2-methyl-propyl] ester Formula: C26H29NO5S2 MolecularWeight: 499.64216

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC(C)(C)C2=C(C=CC(=C2)[N+](=O)[O-])SCC3=C(C=CC=C3C)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC(C)(C)C2=C(C=CC(=C2)[N+](=O)[O-])SCC3=C(C=CC=C3C)C

InChI

InChI=1S/C26H29NO5S2/c1-18-9-12-22(13-10-18)34(30,31)32-17-26(4,5)24-15-21(27(28)29)11-14-25(24)33-16-23-19(2)7-6-8-20(23)3/h6-15H,16-17H2,1-5H3