(4-pyrazol-1-ylphenyl)methyl 4-methylsulfonyl-3-nitro-benzoate

Systemtic Name: (4-pyrazol-1-ylphenyl)methyl 4-methylsulfonyl-3-nitro-benzoate Openeye Name: (4-pyrazol-1-ylphenyl)methyl 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid [4-(1-pyrazolyl)phenyl]methyl ester IUPAC Name: (4-pyrazol-1-ylphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid (4-pyrazol-1-ylbenzyl) ester Formula: C18H15N3O6S MolecularWeight: 401.3932

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=C(C=C(C=C1)C(=O)OCC2=CC=C(C=C2)N3C=CC=N3)[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)C1=C(C=C(C=C1)C(=O)OCC2=CC=C(C=C2)N3C=CC=N3)[N+](=O)[O-]

InChI

InChI=1S/C18H15N3O6S/c1-28(25,26)17-8-5-14(11-16(17)21(23)24)18(22)27-12-13-3-6-15(7-4-13)20-10-2-9-19-20/h2-11H,12H2,1H3