(6-chloranyl-7-ethyl-2-oxidanylidene-chromen-4-yl)methyl 4-methylsulfonyl-3-nitro-benzoate

Systemtic Name: (6-chloranyl-7-ethyl-2-oxidanylidene-chromen-4-yl)methyl 4-methylsulfonyl-3-nitro-benzoate Openeye Name: (6-chloro-7-ethyl-2-oxo-chromen-4-yl)methyl 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid (6-chloro-7-ethyl-2-oxo-1-benzopyran-4-yl)methyl ester IUPAC Name: (6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid (6-chloro-7-ethyl-2-keto-chromen-4-yl)methyl ester Formula: C20H16ClNO8S MolecularWeight: 465.86094

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C=C2C(=CC(=O)OC2=C1)COC(=O)C3=CC(=C(C=C3)S(=O)(=O)C)[N+](=O)[O-])Cl

Isomeric SMILES

CCC1=C(C=C2C(=CC(=O)OC2=C1)COC(=O)C3=CC(=C(C=C3)S(=O)(=O)C)[N+](=O)[O-])Cl

InChI

InChI=1S/C20H16ClNO8S/c1-3-11-7-17-14(9-15(11)21)13(8-19(23)30-17)10-29-20(24)12-4-5-18(31(2,27)28)16(6-12)22(25)26/h4-9H,3,10H2,1-2H3