1-adamantylmethyl 3,5-dinitro-4-(trioxidanylsulfanyl)benzoate

Systemtic Name: 1-adamantylmethyl 3,5-dinitro-4-(trioxidanylsulfanyl)benzoate Openeye Name: 1-adamantylmethyl 3,5-dinitro-4-(trioxidanylsulfanyl)benzoate CAS Name: 3,5-dinitro-4-(trioxidanylthio)benzoic acid 1-adamantylmethyl ester IUPAC Name: 1-adamantylmethyl 3,5-dinitro-4-(trioxidanylsulfanyl)benzoate Traditional Name: 3,5-dinitro-4-(trioxidanylthio)benzoic acid 1-adamantylmethyl ester Formula: C18H20N2O9S MolecularWeight: 440.4244

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H20N2O9S/c21-17(27-9-18-6-10-1-11(7-18)3-12(2-10)8-18)13-4-14(19(22)23)16(30-29-28-26)15(5-13)20(24)25/h4-5,10-12,26H,1-3,6-9H2