2-[(9-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate

Systemtic Name: 2-[(9-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate Openeye Name: 2-[(9-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate CAS Name: 4-nitrobenzenesulfonic acid 2-[(9-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl ester IUPAC Name: 2-[(9-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate Traditional Name: 4-nitrobenzenesulfonic acid 2-[(9-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl ester Formula: C20H23NO7S2 MolecularWeight: 453.52912

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC2=C1C(SCCC2)COCCOS(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

COC1=CC=CC2=C1C(SCCC2)COCCOS(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C20H23NO7S2/c1-26-18-6-2-4-15-5-3-13-29-19(20(15)18)14-27-11-12-28-30(24,25)17-9-7-16(8-10-17)21(22)23/h2,4,6-10,19H,3,5,11-14H2,1H3