(4-tert-butyl-2,6-dimethyl-phenyl)methyl 4-(4-methylphenyl)sulfanyl-3-nitro-benzoate

Systemtic Name: (4-tert-butyl-2,6-dimethyl-phenyl)methyl 4-(4-methylphenyl)sulfanyl-3-nitro-benzoate Openeye Name: (4-tert-butyl-2,6-dimethyl-phenyl)methyl 3-nitro-4-(p-tolylsulfanyl)benzoate CAS Name: 4-[(4-methylphenyl)thio]-3-nitrobenzoic acid (4-tert-butyl-2,6-dimethylphenyl)methyl ester IUPAC Name: (4-tert-butyl-2,6-dimethylphenyl)methyl 4-(4-methylphenyl)sulfanyl-3-nitrobenzoate Traditional Name: 3-nitro-4-(p-tolylthio)benzoic acid (4-tert-butyl-2,6-dimethyl-benzyl) ester Formula: C27H29NO4S MolecularWeight: 463.58846

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C(=O)OCC3=C(C=C(C=C3C)C(C)(C)C)C)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C(=O)OCC3=C(C=C(C=C3C)C(C)(C)C)C)[N+](=O)[O-]

InChI

InChI=1S/C27H29NO4S/c1-17-7-10-22(11-8-17)33-25-12-9-20(15-24(25)28(30)31)26(29)32-16-23-18(2)13-21(14-19(23)3)27(4,5)6/h7-15H,16H2,1-6H3