(7-methyl-2-oxidanylidene-6-propan-2-yl-chromen-4-yl)methyl 3-nitro-4-phenylsulfanyl-benzoate

Systemtic Name: (7-methyl-2-oxidanylidene-6-propan-2-yl-chromen-4-yl)methyl 3-nitro-4-phenylsulfanyl-benzoate Openeye Name: (6-isopropyl-7-methyl-2-oxo-chromen-4-yl)methyl 3-nitro-4-phenylsulfanyl-benzoate CAS Name: 3-nitro-4-(phenylthio)benzoic acid (7-methyl-2-oxo-6-propan-2-yl-1-benzopyran-4-yl)methyl ester IUPAC Name: (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-nitro-4-phenylsulfanylbenzoate Traditional Name: 3-nitro-4-(phenylthio)benzoic acid (6-isopropyl-2-keto-7-methyl-chromen-4-yl)methyl ester Formula: C27H23NO6S MolecularWeight: 489.53962

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C2C(=CC(=O)OC2=C1)COC(=O)C3=CC(=C(C=C3)SC4=CC=CC=C4)[N+](=O)[O-])C(C)C

Isomeric SMILES

CC1=C(C=C2C(=CC(=O)OC2=C1)COC(=O)C3=CC(=C(C=C3)SC4=CC=CC=C4)[N+](=O)[O-])C(C)C

InChI

InChI=1S/C27H23NO6S/c1-16(2)21-14-22-19(13-26(29)34-24(22)11-17(21)3)15-33-27(30)18-9-10-25(23(12-18)28(31)32)35-20-7-5-4-6-8-20/h4-14,16H,15H2,1-3H3