(2,3,6-trimethylphenyl) 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: (2,3,6-trimethylphenyl) 4-methylsulfanyl-3-nitro-benzoate Openeye Name: (2,3,6-trimethylphenyl) 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid (2,3,6-trimethylphenyl) ester IUPAC Name: (2,3,6-trimethylphenyl) 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid (2,3,6-trimethylphenyl) ester Formula: C17H17NO4S MolecularWeight: 331.38618

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C(C=C1)C)OC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-])C

Isomeric SMILES

CC1=C(C(=C(C=C1)C)OC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-])C

InChI

InChI=1S/C17H17NO4S/c1-10-5-6-11(2)16(12(10)3)22-17(19)13-7-8-15(23-4)14(9-13)18(20)21/h5-9H,1-4H3