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

Systemtic Name: 2-[(7,8-dimethoxy-5,5-dimethyl-3,4-dihydro-1H-2-benzothiepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate Openeye Name: 2-[(7,8-dimethoxy-5,5-dimethyl-3,4-dihydro-1H-2-benzothiepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate CAS Name: 4-nitrobenzenesulfonic acid 2-[(7,8-dimethoxy-5,5-dimethyl-3,4-dihydro-1H-2-benzothiepin-1-yl)methoxy]ethyl ester IUPAC Name: 2-[(7,8-dimethoxy-5,5-dimethyl-3,4-dihydro-1H-2-benzothiepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate Traditional Name: 4-nitrobenzenesulfonic acid 2-[(7,8-dimethoxy-5,5-dimethyl-3,4-dihydro-1H-2-benzothiepin-1-yl)methoxy]ethyl ester Formula: C23H29NO8S2 MolecularWeight: 511.60826

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CCSC(C2=CC(=C(C=C21)OC)OC)COCCOS(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-])C

Isomeric SMILES

CC1(CCSC(C2=CC(=C(C=C21)OC)OC)COCCOS(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-])C

InChI

InChI=1S/C23H29NO8S2/c1-23(2)9-12-33-22(18-13-20(29-3)21(30-4)14-19(18)23)15-31-10-11-32-34(27,28)17-7-5-16(6-8-17)24(25)26/h5-8,13-14,22H,9-12,15H2,1-4H3