methyl 4-(4-bromanylbutyl)-7-methoxy-3-oxidanylidene-1,5-benzoxathiepine-4-carboxylate

Systemtic Name: methyl 4-(4-bromanylbutyl)-7-methoxy-3-oxidanylidene-1,5-benzoxathiepine-4-carboxylate Openeye Name: methyl 4-(4-bromobutyl)-7-methoxy-3-oxo-1,5-benzoxathiepine-4-carboxylate CAS Name: 4-(4-bromobutyl)-7-methoxy-3-oxo-1,5-benzoxathiepin-4-carboxylic acid methyl ester IUPAC Name: methyl 4-(4-bromobutyl)-7-methoxy-3-oxo-1,5-benzoxathiepine-4-carboxylate Traditional Name: 4-(4-bromobutyl)-3-keto-7-methoxy-1,5-benzoxathiepin-4-carboxylic acid methyl ester Formula: C16H19BrO5S MolecularWeight: 403.28806

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC2=C(C=C1)OCC(=O)C(S2)(CCCCBr)C(=O)OC

Isomeric SMILES

COC1=CC2=C(C=C1)OCC(=O)C(S2)(CCCCBr)C(=O)OC

InChI

InChI=1S/C16H19BrO5S/c1-20-11-5-6-12-13(9-11)23-16(15(19)21-2,7-3-4-8-17)14(18)10-22-12/h5-6,9H,3-4,7-8,10H2,1-2H3