methyl 4-dodecylsulfanyl-3-nitro-benzoate

Systemtic Name: methyl 4-dodecylsulfanyl-3-nitro-benzoate Openeye Name: methyl 4-dodecylsulfanyl-3-nitro-benzoate CAS Name: 4-(dodecylthio)-3-nitrobenzoic acid methyl ester IUPAC Name: methyl 4-dodecylsulfanyl-3-nitrobenzoate Traditional Name: 4-(laurylthio)-3-nitro-benzoic acid methyl ester Formula: C20H31NO4S MolecularWeight: 381.52944

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCSC1=C(C=C(C=C1)C(=O)OC)[N+](=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCSC1=C(C=C(C=C1)C(=O)OC)[N+](=O)[O-]

InChI

InChI=1S/C20H31NO4S/c1-3-4-5-6-7-8-9-10-11-12-15-26-19-14-13-17(20(22)25-2)16-18(19)21(23)24/h13-14,16H,3-12,15H2,1-2H3