[2-(1-adamantyl)-2-oxidanylidene-ethyl] 3-nitro-4-phenylsulfanyl-benzoate

Systemtic Name: [2-(1-adamantyl)-2-oxidanylidene-ethyl] 3-nitro-4-phenylsulfanyl-benzoate Openeye Name: [2-(1-adamantyl)-2-oxo-ethyl] 3-nitro-4-phenylsulfanyl-benzoate CAS Name: 3-nitro-4-(phenylthio)benzoic acid [2-(1-adamantyl)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantyl)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate Traditional Name: 3-nitro-4-(phenylthio)benzoic acid [2-(1-adamantyl)-2-keto-ethyl] ester Formula: C25H25NO5S MolecularWeight: 451.5347

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)C(=O)COC(=O)C4=CC(=C(C=C4)SC5=CC=CC=C5)[N+](=O)[O-]

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)C(=O)COC(=O)C4=CC(=C(C=C4)SC5=CC=CC=C5)[N+](=O)[O-]

InChI

InChI=1S/C25H25NO5S/c27-23(25-12-16-8-17(13-25)10-18(9-16)14-25)15-31-24(28)19-6-7-22(21(11-19)26(29)30)32-20-4-2-1-3-5-20/h1-7,11,16-18H,8-10,12-15H2