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

Systemtic Name: [(2R)-1-(1-adamantyl)-1-oxidanylidene-propan-2-yl] 4-chloranyl-3-methylsulfonyl-benzoate Openeye Name: [(1R)-2-(1-adamantyl)-1-methyl-2-oxo-ethyl] 4-chloro-3-methylsulfonyl-benzoate CAS Name: 4-chloro-3-methylsulfonylbenzoic acid [(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate Traditional Name: 4-chloro-3-mesyl-benzoic acid [(1R)-2-(1-adamantyl)-2-keto-1-methyl-ethyl] ester Formula: C21H25ClO5S MolecularWeight: 424.9382

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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)Cl)S(=O)(=O)C

Isomeric SMILES

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

InChI

InChI=1S/C21H25ClO5S/c1-12(19(23)21-9-13-5-14(10-21)7-15(6-13)11-21)27-20(24)16-3-4-17(22)18(8-16)28(2,25)26/h3-4,8,12-15H,5-7,9-11H2,1-2H3/t12-,13?,14?,15?,21?/m1/s1