2-[(4-cyclopentyl-8,9-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate

Systemtic Name: 2-[(4-cyclopentyl-8,9-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate Openeye Name: 2-[(4-cyclopentyl-8,9-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate CAS Name: 4-nitrobenzenesulfonic acid 2-[(4-cyclopentyl-8,9-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl ester IUPAC Name: 2-[(4-cyclopentyl-8,9-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate Traditional Name: 4-nitrobenzenesulfonic acid 2-[(4-cyclopentyl-8,9-dimethoxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl ester Formula: C26H33NO8S2 MolecularWeight: 551.67212

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C2=C(CC(CSC2COCCOS(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-])C4CCCC4)C=C1)OC

Isomeric SMILES

COC1=C(C2=C(CC(CSC2COCCOS(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-])C4CCCC4)C=C1)OC

InChI

InChI=1S/C26H33NO8S2/c1-32-23-12-7-19-15-20(18-5-3-4-6-18)17-36-24(25(19)26(23)33-2)16-34-13-14-35-37(30,31)22-10-8-21(9-11-22)27(28)29/h7-12,18,20,24H,3-6,13-17H2,1-2H3