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

Systemtic Name: (4-tert-butyl-2,6-dimethyl-phenyl)methyl 4-methylsulfonyl-3-nitro-benzoate Openeye Name: (4-tert-butyl-2,6-dimethyl-phenyl)methyl 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid (4-tert-butyl-2,6-dimethylphenyl)methyl ester IUPAC Name: (4-tert-butyl-2,6-dimethylphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid (4-tert-butyl-2,6-dimethyl-benzyl) ester Formula: C21H25NO6S MolecularWeight: 419.4913

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1COC(=O)C2=CC(=C(C=C2)S(=O)(=O)C)[N+](=O)[O-])C)C(C)(C)C

Isomeric SMILES

CC1=CC(=CC(=C1COC(=O)C2=CC(=C(C=C2)S(=O)(=O)C)[N+](=O)[O-])C)C(C)(C)C

InChI

InChI=1S/C21H25NO6S/c1-13-9-16(21(3,4)5)10-14(2)17(13)12-28-20(23)15-7-8-19(29(6,26)27)18(11-15)22(24)25/h7-11H,12H2,1-6H3