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

Systemtic Name: 2-[(5-bromanyl-7-oxidanyl-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate Openeye Name: 2-[(5-bromo-7-hydroxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate CAS Name: 4-nitrobenzenesulfonic acid 2-[(5-bromo-7-hydroxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl ester IUPAC Name: 2-[(5-bromo-7-hydroxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate Traditional Name: 4-nitrobenzenesulfonic acid 2-[(5-bromo-7-hydroxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl ester Formula: C19H20BrNO7S2 MolecularWeight: 518.3986

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Descriptors Computed from Structure

Canonical SMILES:

C1CSC(C2=C(C1Br)C=C(C=C2)O)COCCOS(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

C1CSC(C2=C(C1Br)C=C(C=C2)O)COCCOS(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C19H20BrNO7S2/c20-18-7-10-29-19(16-6-3-14(22)11-17(16)18)12-27-8-9-28-30(25,26)15-4-1-13(2-5-15)21(23)24/h1-6,11,18-19,22H,7-10,12H2