tert-butyl 1,1-bis(oxidanylidene)-7-(4-phenoxyphenyl)-1,4-thiazepane-4-carboxylate

Systemtic Name: tert-butyl 1,1-bis(oxidanylidene)-7-(4-phenoxyphenyl)-1,4-thiazepane-4-carboxylate Openeye Name: tert-butyl 1,1-dioxo-7-(4-phenoxyphenyl)-1,4-thiazepane-4-carboxylate CAS Name: 1,1-dioxo-7-(4-phenoxyphenyl)-1,4-thiazepane-4-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 1,1-dioxo-7-(4-phenoxyphenyl)-1,4-thiazepane-4-carboxylate Traditional Name: 1,1-diketo-7-(4-phenoxyphenyl)-1,4-thiazepane-4-carboxylic acid tert-butyl ester Formula: C22H27NO5S MolecularWeight: 417.51848

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCC(S(=O)(=O)CC1)C2=CC=C(C=C2)OC3=CC=CC=C3

Isomeric SMILES

CC(C)(C)OC(=O)N1CCC(S(=O)(=O)CC1)C2=CC=C(C=C2)OC3=CC=CC=C3

InChI

InChI=1S/C22H27NO5S/c1-22(2,3)28-21(24)23-14-13-20(29(25,26)16-15-23)17-9-11-19(12-10-17)27-18-7-5-4-6-8-18/h4-12,20H,13-16H2,1-3H3