(7-ethanoylimino-2-oxidanyl-5,6,8,8a-tetrahydrochromen-4-yl)methyl 3-nitro-4-phenylsulfanyl-benzoate

Systemtic Name: (7-ethanoylimino-2-oxidanyl-5,6,8,8a-tetrahydrochromen-4-yl)methyl 3-nitro-4-phenylsulfanyl-benzoate Openeye Name: (7-acetylimino-2-hydroxy-5,6,8,8a-tetrahydrochromen-4-yl)methyl 3-nitro-4-phenylsulfanyl-benzoate CAS Name: 3-nitro-4-(phenylthio)benzoic acid (7-acetylimino-2-hydroxy-5,6,8,8a-tetrahydro-1-benzopyran-4-yl)methyl ester IUPAC Name: (7-acetylimino-2-hydroxy-5,6,8,8a-tetrahydrochromen-4-yl)methyl 3-nitro-4-phenylsulfanylbenzoate Traditional Name: 3-nitro-4-(phenylthio)benzoic acid (7-acetylimino-2-hydroxy-5,6,8,8a-tetrahydrochromen-4-yl)methyl ester Formula: C25H22N2O7S MolecularWeight: 494.51638

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)N=C1CCC2=C(C=C(OC2C1)O)COC(=O)C3=CC(=C(C=C3)SC4=CC=CC=C4)[N+](=O)[O-]

Isomeric SMILES

CC(=O)N=C1CCC2=C(C=C(OC2C1)O)COC(=O)C3=CC(=C(C=C3)SC4=CC=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C25H22N2O7S/c1-15(28)26-18-8-9-20-17(12-24(29)34-22(20)13-18)14-33-25(30)16-7-10-23(21(11-16)27(31)32)35-19-5-3-2-4-6-19/h2-7,10-12,22,29H,8-9,13-14H2,1H3