5,6-dinitrooxyhexyl ethanoate; 3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one

Systemtic Name: 5,6-dinitrooxyhexyl ethanoate; 3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one Openeye Name: 5,6-dinitrooxyhexyl acetate; 3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one CAS Name: acetic acid 5,6-dinitrooxyhexyl ester; 3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one IUPAC Name: 5,6-dinitrooxyhexyl acetate; 3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one Traditional Name: acetic acid 5,6-dinitrooxyhexyl ester; 3-(4-mesylphenyl)-4-phenyl-2H-furan-5-one Formula: C25H28N2O12S MolecularWeight: 580.56102

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-].CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2)C3=CC=CC=C3

Isomeric SMILES

CC(=O)OCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-].CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2)C3=CC=CC=C3

InChI

InChI=1S/C17H14O4S.C8H14N2O8/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13;1-7(11)16-5-3-2-4-8(18-10(14)15)6-17-9(12)13/h2-10H,11H2,1H3;8H,2-6H2,1H3