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2-[(7,8,9-trimethoxy-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate

2-[(7,8,9-trimethoxy-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate

Systemtic Name:2-[(7,8,9-trimethoxy-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate
Openeye Name:2-[(7,8,9-trimethoxy-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate
CAS Name:4-nitrobenzenesulfonic acid 2-[(7,8,9-trimethoxy-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl ester
IUPAC Name:2-[(7,8,9-trimethoxy-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate
Traditional Name:4-nitrobenzenesulfonic acid 2-[(7,8,9-trimethoxy-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl ester
Formula: C23H29NO9S2
MolecularWeight: 527.60766
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Descriptors Computed from Structure

Canonical SMILES:

CC1CC2=CC(=C(C(=C2C(SC1)COCCOS(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-])OC)OC)OC


Isomeric SMILES

CC1CC2=CC(=C(C(=C2C(SC1)COCCOS(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-])OC)OC)OC


InChI

InChI=1S/C23H29NO9S2/c1-15-11-16-12-19(29-2)22(30-3)23(31-4)21(16)20(34-14-15)13-32-9-10-33-35(27,28)18-7-5-17(6-8-18)24(25)26/h5-8,12,15,20H,9-11,13-14H2,1-4H3


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