(4-propanoylphenyl) 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: (4-propanoylphenyl) 4-methylsulfanyl-3-nitro-benzoate Openeye Name: (4-propanoylphenyl) 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [4-(1-oxopropyl)phenyl] ester IUPAC Name: (4-propanoylphenyl) 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid (4-propionylphenyl) ester Formula: C17H15NO5S MolecularWeight: 345.3697

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)C1=CC=C(C=C1)OC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

CCC(=O)C1=CC=C(C=C1)OC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

InChI

InChI=1S/C17H15NO5S/c1-3-15(19)11-4-7-13(8-5-11)23-17(20)12-6-9-16(24-2)14(10-12)18(21)22/h4-10H,3H2,1-2H3