[2-(1,3-dinitrooxypropan-2-ylsulfanyl)phenyl] propanoate

Systemtic Name: [2-(1,3-dinitrooxypropan-2-ylsulfanyl)phenyl] propanoate Openeye Name: [2-[2-nitrooxy-1-(nitrooxymethyl)ethyl]sulfanylphenyl] propanoate CAS Name: propanoic acid [2-(1,3-dinitrooxypropan-2-ylthio)phenyl] ester IUPAC Name: [2-(1,3-dinitrooxypropan-2-ylsulfanyl)phenyl] propanoate Traditional Name: propionic acid [2-[[2-nitrooxy-1-(nitrooxymethyl)ethyl]thio]phenyl] ester Formula: C12H14N2O8S MolecularWeight: 346.31316

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)OC1=CC=CC=C1SC(CO[N+](=O)[O-])CO[N+](=O)[O-]

Isomeric SMILES

CCC(=O)OC1=CC=CC=C1SC(CO[N+](=O)[O-])CO[N+](=O)[O-]

InChI

InChI=1S/C12H14N2O8S/c1-2-12(15)22-10-5-3-4-6-11(10)23-9(7-20-13(16)17)8-21-14(18)19/h3-6,9H,2,7-8H2,1H3