[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl ester IUPAC Name: [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl ester Formula: C17H15NO6S MolecularWeight: 361.3691

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=C(C=C1)C(=O)OCC2COC3=CC=CC=C3O2)[N+](=O)[O-]

Isomeric SMILES

CSC1=C(C=C(C=C1)C(=O)OC[C@H]2COC3=CC=CC=C3O2)[N+](=O)[O-]

InChI

InChI=1S/C17H15NO6S/c1-25-16-7-6-11(8-13(16)18(20)21)17(19)23-10-12-9-22-14-4-2-3-5-15(14)24-12/h2-8,12H,9-10H2,1H3/t12-/m1/s1