(3,5-dimethylphenyl)methyl 4-methylsulfonyl-3-nitro-benzoate

Systemtic Name: (3,5-dimethylphenyl)methyl 4-methylsulfonyl-3-nitro-benzoate Openeye Name: (3,5-dimethylphenyl)methyl 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid (3,5-dimethylphenyl)methyl ester IUPAC Name: (3,5-dimethylphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid (3,5-dimethylbenzyl) ester Formula: C17H17NO6S MolecularWeight: 363.38498

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)COC(=O)C2=CC(=C(C=C2)S(=O)(=O)C)[N+](=O)[O-])C

Isomeric SMILES

CC1=CC(=CC(=C1)COC(=O)C2=CC(=C(C=C2)S(=O)(=O)C)[N+](=O)[O-])C

InChI

InChI=1S/C17H17NO6S/c1-11-6-12(2)8-13(7-11)10-24-17(19)14-4-5-16(25(3,22)23)15(9-14)18(20)21/h4-9H,10H2,1-3H3