3-chloranylpropyl 2-methyl-3-oxidanylidene-7-phenylmethoxy-1,5-benzoxathiepine-4-carboxylate

Systemtic Name: 3-chloranylpropyl 2-methyl-3-oxidanylidene-7-phenylmethoxy-1,5-benzoxathiepine-4-carboxylate Openeye Name: 3-chloropropyl 7-benzyloxy-2-methyl-3-oxo-1,5-benzoxathiepine-4-carboxylate CAS Name: 2-methyl-3-oxo-7-phenylmethoxy-1,5-benzoxathiepin-4-carboxylic acid 3-chloropropyl ester IUPAC Name: 3-chloropropyl 2-methyl-3-oxo-7-phenylmethoxy-1,5-benzoxathiepine-4-carboxylate Traditional Name: 7-benzoxy-3-keto-2-methyl-1,5-benzoxathiepin-4-carboxylic acid 3-chloropropyl ester Formula: C21H21ClO5S MolecularWeight: 420.90644

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(=O)C(SC2=C(O1)C=CC(=C2)OCC3=CC=CC=C3)C(=O)OCCCCl

Isomeric SMILES

CC1C(=O)C(SC2=C(O1)C=CC(=C2)OCC3=CC=CC=C3)C(=O)OCCCCl

InChI

InChI=1S/C21H21ClO5S/c1-14-19(23)20(21(24)25-11-5-10-22)28-18-12-16(8-9-17(18)27-14)26-13-15-6-3-2-4-7-15/h2-4,6-9,12,14,20H,5,10-11,13H2,1H3