[2-(1-adamantyl)-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate

Systemtic Name: [2-(1-adamantyl)-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate Openeye Name: [2-(1-adamantyl)-2-oxo-ethyl] 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid [2-(1-adamantyl)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantyl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [2-(1-adamantyl)-2-keto-ethyl] ester Formula: C20H23NO7S MolecularWeight: 421.46412

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=C(C=C(C=C1)C(=O)OCC(=O)C23CC4CC(C2)CC(C4)C3)[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)C1=C(C=C(C=C1)C(=O)OCC(=O)C23CC4CC(C2)CC(C4)C3)[N+](=O)[O-]

InChI

InChI=1S/C20H23NO7S/c1-29(26,27)17-3-2-15(7-16(17)21(24)25)19(23)28-11-18(22)20-8-12-4-13(9-20)6-14(5-12)10-20/h2-3,7,12-14H,4-6,8-11H2,1H3