2-[2-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methoxy]ethyl]-4-nitro-benzenesulfonate

Systemtic Name: 2-[2-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methoxy]ethyl]-4-nitro-benzenesulfonate Openeye Name: 2-[2-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methoxy]ethyl]-4-nitro-benzenesulfonate CAS Name: 2-[2-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methoxy]ethyl]-4-nitrobenzenesulfonate IUPAC Name: 2-[2-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methoxy]ethyl]-4-nitrobenzenesulfonate Traditional Name: 2-[2-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methoxy]ethyl]-4-nitro-besylate Formula: C21H24NO9S- MolecularWeight: 466.48156

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C(OCCCC2=C1)COCCC3=C(C=CC(=C3)[N+](=O)[O-])S(=O)(=O)[O-])OC

Isomeric SMILES

COC1=C(C=C2C(OCCCC2=C1)COCCC3=C(C=CC(=C3)[N+](=O)[O-])S(=O)(=O)[O-])OC

InChI

InChI=1S/C21H25NO9S/c1-28-18-11-14-4-3-8-31-20(17(14)12-19(18)29-2)13-30-9-7-15-10-16(22(23)24)5-6-21(15)32(25,26)27/h5-6,10-12,20H,3-4,7-9,13H2,1-2H3,(H,25,26,27)/p-1