(1-phenylpyrazol-4-yl)methyl 4-methylsulfonyl-3-nitro-benzoate

Systemtic Name: (1-phenylpyrazol-4-yl)methyl 4-methylsulfonyl-3-nitro-benzoate Openeye Name: (1-phenylpyrazol-4-yl)methyl 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid (1-phenyl-4-pyrazolyl)methyl ester IUPAC Name: (1-phenylpyrazol-4-yl)methyl 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid (1-phenylpyrazol-4-yl)methyl 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=CN(N=C2)C3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)C1=C(C=C(C=C1)C(=O)OCC2=CN(N=C2)C3=CC=CC=C3)[N+](=O)[O-]

InChI

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