methyl 3-oxidanylidene-5-(phenylmethyl)-5-(phenylsulfonyl)-4H-1-benzoxepine-7-carboxylate

Systemtic Name: methyl 3-oxidanylidene-5-(phenylmethyl)-5-(phenylsulfonyl)-4H-1-benzoxepine-7-carboxylate Openeye Name: methyl 5-(benzenesulfonyl)-5-benzyl-3-oxo-4H-1-benzoxepine-7-carboxylate CAS Name: 5-(benzenesulfonyl)-3-oxo-5-(phenylmethyl)-4H-1-benzoxepin-7-carboxylic acid methyl ester IUPAC Name: methyl 5-(benzenesulfonyl)-5-benzyl-3-oxo-4H-1-benzoxepine-7-carboxylate Traditional Name: 5-benzyl-5-besyl-3-keto-4H-1-benzoxepin-7-carboxylic acid methyl ester Formula: C25H22O6S MolecularWeight: 450.50358

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC2=C(C=C1)OCC(=O)CC2(CC3=CC=CC=C3)S(=O)(=O)C4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=CC2=C(C=C1)OCC(=O)CC2(CC3=CC=CC=C3)S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C25H22O6S/c1-30-24(27)19-12-13-23-22(14-19)25(16-20(26)17-31-23,15-18-8-4-2-5-9-18)32(28,29)21-10-6-3-7-11-21/h2-14H,15-17H2,1H3