(4-methylsulfanylphenyl)methyl 4-methylsulfonyl-3-nitro-benzoate

Systemtic Name: (4-methylsulfanylphenyl)methyl 4-methylsulfonyl-3-nitro-benzoate Openeye Name: (4-methylsulfanylphenyl)methyl 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid [4-(methylthio)phenyl]methyl ester IUPAC Name: (4-methylsulfanylphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [4-(methylthio)benzyl] ester Formula: C16H15NO6S2 MolecularWeight: 381.4234

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)COC(=O)C2=CC(=C(C=C2)S(=O)(=O)C)[N+](=O)[O-]

Isomeric SMILES

CSC1=CC=C(C=C1)COC(=O)C2=CC(=C(C=C2)S(=O)(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C16H15NO6S2/c1-24-13-6-3-11(4-7-13)10-23-16(18)12-5-8-15(25(2,21)22)14(9-12)17(19)20/h3-9H,10H2,1-2H3