2-[3-bromanyl-5-(2-methylsulfonyloxyethyl)benzo[b][1]benzothiepin-6-yl]ethyl methanesulfonate

Systemtic Name: 2-[3-bromanyl-5-(2-methylsulfonyloxyethyl)benzo[b][1]benzothiepin-6-yl]ethyl methanesulfonate Openeye Name: 2-[3-bromo-5-(2-methylsulfonyloxyethyl)benzo[b][1]benzothiepin-6-yl]ethyl methanesulfonate CAS Name: methanesulfonic acid 2-[3-bromo-5-(2-methylsulfonyloxyethyl)-6-benzo[b][1]benzothiepinyl]ethyl ester IUPAC Name: 2-[3-bromo-5-(2-methylsulfonyloxyethyl)benzo[b][1]benzothiepin-6-yl]ethyl methanesulfonate Traditional Name: methanesulfonic acid 2-[3-bromo-5-(2-methylsulfonyloxyethyl)benzo[b][1]benzothiepin-6-yl]ethyl ester Formula: C20H21BrO6S3 MolecularWeight: 533.47614

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)OCCC1=C(C2=C(C=CC(=C2)Br)SC3=CC=CC=C31)CCOS(=O)(=O)C

Isomeric SMILES

CS(=O)(=O)OCCC1=C(C2=C(C=CC(=C2)Br)SC3=CC=CC=C31)CCOS(=O)(=O)C

InChI

InChI=1S/C20H21BrO6S3/c1-29(22,23)26-11-9-15-16(10-12-27-30(2,24)25)18-13-14(21)7-8-20(18)28-19-6-4-3-5-17(15)19/h3-8,13H,9-12H2,1-2H3