[(2R)-1-(1-adamantyl)-1-oxidanylidene-propan-2-yl] 4-methylsulfonyl-3-nitro-benzoate

Systemtic Name: [(2R)-1-(1-adamantyl)-1-oxidanylidene-propan-2-yl] 4-methylsulfonyl-3-nitro-benzoate Openeye Name: [(1R)-2-(1-adamantyl)-1-methyl-2-oxo-ethyl] 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid [(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [(1R)-2-(1-adamantyl)-2-keto-1-methyl-ethyl] ester Formula: C21H25NO7S MolecularWeight: 435.4907

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)C12CC3CC(C1)CC(C3)C2)OC(=O)C4=CC(=C(C=C4)S(=O)(=O)C)[N+](=O)[O-]

Isomeric SMILES

C[C@H](C(=O)C12CC3CC(C1)CC(C3)C2)OC(=O)C4=CC(=C(C=C4)S(=O)(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C21H25NO7S/c1-12(19(23)21-9-13-5-14(10-21)7-15(6-13)11-21)29-20(24)16-3-4-18(30(2,27)28)17(8-16)22(25)26/h3-4,8,12-15H,5-7,9-11H2,1-2H3/t12-,13?,14?,15?,21?/m1/s1