[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] ester IUPAC Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-keto-ethyl] ester Formula: C19H17NO7S MolecularWeight: 403.40578

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=C(C=C1)C(=O)OCC(=O)C2=CC3=C(C=C2)OCCCO3)[N+](=O)[O-]

Isomeric SMILES

CSC1=C(C=C(C=C1)C(=O)OCC(=O)C2=CC3=C(C=C2)OCCCO3)[N+](=O)[O-]

InChI

InChI=1S/C19H17NO7S/c1-28-18-6-4-13(9-14(18)20(23)24)19(22)27-11-15(21)12-3-5-16-17(10-12)26-8-2-7-25-16/h3-6,9-10H,2,7-8,11H2,1H3