(7,8-dimethyl-2-oxidanylidene-chromen-4-yl)methyl 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: (7,8-dimethyl-2-oxidanylidene-chromen-4-yl)methyl 4-methylsulfanyl-3-nitro-benzoate Openeye Name: (7,8-dimethyl-2-oxo-chromen-4-yl)methyl 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid (7,8-dimethyl-2-oxo-1-benzopyran-4-yl)methyl ester IUPAC Name: (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid (2-keto-7,8-dimethyl-chromen-4-yl)methyl ester Formula: C20H17NO6S MolecularWeight: 399.41708

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=C(C=C1)C(=CC(=O)O2)COC(=O)C3=CC(=C(C=C3)SC)[N+](=O)[O-])C

Isomeric SMILES

CC1=C(C2=C(C=C1)C(=CC(=O)O2)COC(=O)C3=CC(=C(C=C3)SC)[N+](=O)[O-])C

InChI

InChI=1S/C20H17NO6S/c1-11-4-6-15-14(9-18(22)27-19(15)12(11)2)10-26-20(23)13-5-7-17(28-3)16(8-13)21(24)25/h4-9H,10H2,1-3H3