(6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: (6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 4-methylsulfanyl-3-nitro-benzoate Openeye Name: (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl ester IUPAC Name: (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl ester Formula: C18H16ClNO6S MolecularWeight: 409.84074

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=C(C=C1)C(=O)OCC2=CC3=C(C(=C2)Cl)OCCCO3)[N+](=O)[O-]

Isomeric SMILES

CSC1=C(C=C(C=C1)C(=O)OCC2=CC3=C(C(=C2)Cl)OCCCO3)[N+](=O)[O-]

InChI

InChI=1S/C18H16ClNO6S/c1-27-16-4-3-12(9-14(16)20(22)23)18(21)26-10-11-7-13(19)17-15(8-11)24-5-2-6-25-17/h3-4,7-9H,2,5-6,10H2,1H3