2-[1-(4-methylphenyl)-2-nitro-ethyl]sulfanylbenzoic acid

Systemtic Name: 2-[1-(4-methylphenyl)-2-nitro-ethyl]sulfanylbenzoic acid Openeye Name: 2-[2-nitro-1-(p-tolyl)ethyl]sulfanylbenzoic acid CAS Name: 2-[[1-(4-methylphenyl)-2-nitroethyl]thio]benzoic acid IUPAC Name: 2-[1-(4-methylphenyl)-2-nitroethyl]sulfanylbenzoic acid Traditional Name: 2-[[2-nitro-1-(p-tolyl)ethyl]thio]benzoic acid Formula: C16H15NO4S MolecularWeight: 317.3596

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(C[N+](=O)[O-])SC2=CC=CC=C2C(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)C(C[N+](=O)[O-])SC2=CC=CC=C2C(=O)O

InChI

InChI=1S/C16H15NO4S/c1-11-6-8-12(9-7-11)15(10-17(20)21)22-14-5-3-2-4-13(14)16(18)19/h2-9,15H,10H2,1H3,(H,18,19)