2-[(8-bromanyl-7-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate

Systemtic Name: 2-[(8-bromanyl-7-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate Openeye Name: 2-[(8-bromo-7-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate CAS Name: 4-nitrobenzenesulfonic acid 2-[(8-bromo-7-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl ester IUPAC Name: 2-[(8-bromo-7-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate Traditional Name: 4-nitrobenzenesulfonic acid 2-[(8-bromo-7-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl ester Formula: C20H22BrNO7S2 MolecularWeight: 532.42518

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C(SCCCC2=C1)COCCOS(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-])Br

Isomeric SMILES

COC1=C(C=C2C(SCCCC2=C1)COCCOS(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-])Br

InChI

InChI=1S/C20H22BrNO7S2/c1-27-19-11-14-3-2-10-30-20(17(14)12-18(19)21)13-28-8-9-29-31(25,26)16-6-4-15(5-7-16)22(23)24/h4-7,11-12,20H,2-3,8-10,13H2,1H3