(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: (5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl 4-methylsulfanyl-3-nitro-benzoate Openeye Name: (5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl)methyl 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid (5-ethoxy-2-methyl-2,3-dihydrobenzofuran-6-yl)methyl ester IUPAC Name: (5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid (5-ethoxy-2-methyl-coumaran-6-yl)methyl ester Formula: C20H21NO6S MolecularWeight: 403.44884

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C2C(=C1)CC(O2)C)COC(=O)C3=CC(=C(C=C3)SC)[N+](=O)[O-]

Isomeric SMILES

CCOC1=C(C=C2C(=C1)CC(O2)C)COC(=O)C3=CC(=C(C=C3)SC)[N+](=O)[O-]

InChI

InChI=1S/C20H21NO6S/c1-4-25-17-9-14-7-12(2)27-18(14)10-15(17)11-26-20(22)13-5-6-19(28-3)16(8-13)21(23)24/h5-6,8-10,12H,4,7,11H2,1-3H3