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

Systemtic Name: 2-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate Openeye Name: 2-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate CAS Name: 4-nitrobenzenesulfonic acid 2-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl ester IUPAC Name: 2-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate Traditional Name: 4-nitrobenzenesulfonic acid 2-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl ester Formula: C21H25NO8S2 MolecularWeight: 483.5551

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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-])OC

Isomeric SMILES

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

InChI

InChI=1S/C21H25NO8S2/c1-27-19-12-15-4-3-11-31-21(18(15)13-20(19)28-2)14-29-9-10-30-32(25,26)17-7-5-16(6-8-17)22(23)24/h5-8,12-13,21H,3-4,9-11,14H2,1-2H3