[1-(1-adamantyl)-1-oxidanylidene-propan-2-yl] 2-methyl-5-methylsulfonyl-benzoate

Systemtic Name: [1-(1-adamantyl)-1-oxidanylidene-propan-2-yl] 2-methyl-5-methylsulfonyl-benzoate Openeye Name: [2-(1-adamantyl)-1-methyl-2-oxo-ethyl] 2-methyl-5-methylsulfonyl-benzoate CAS Name: 2-methyl-5-methylsulfonylbenzoic acid [1-(1-adamantyl)-1-oxopropan-2-yl] ester IUPAC Name: [1-(1-adamantyl)-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate Traditional Name: 5-mesyl-2-methyl-benzoic acid [2-(1-adamantyl)-2-keto-1-methyl-ethyl] ester Formula: C22H28O5S MolecularWeight: 404.51972

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)OC(C)C(=O)C23CC4CC(C2)CC(C4)C3

Isomeric SMILES

CC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)OC(C)C(=O)C23CC4CC(C2)CC(C4)C3

InChI

InChI=1S/C22H28O5S/c1-13-4-5-18(28(3,25)26)9-19(13)21(24)27-14(2)20(23)22-10-15-6-16(11-22)8-17(7-15)12-22/h4-5,9,14-17H,6-8,10-12H2,1-3H3