6-(2,4-dinitro-5-sulfanyl-phenoxy)-6-(4-nonylphenyl)hexanoic acid

Systemtic Name: 6-(2,4-dinitro-5-sulfanyl-phenoxy)-6-(4-nonylphenyl)hexanoic acid Openeye Name: 6-(2,4-dinitro-5-sulfanyl-phenoxy)-6-(4-nonylphenyl)hexanoic acid CAS Name: 6-(5-mercapto-2,4-dinitrophenoxy)-6-(4-nonylphenyl)hexanoic acid IUPAC Name: 6-(2,4-dinitro-5-sulfanylphenoxy)-6-(4-nonylphenyl)hexanoic acid Traditional Name: 6-(5-mercapto-2,4-dinitro-phenoxy)-6-(4-nonylphenyl)hexanoic acid Formula: C27H36N2O7S MolecularWeight: 532.64894

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCC1=CC=C(C=C1)C(CCCCC(=O)O)OC2=CC(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])S

Isomeric SMILES

CCCCCCCCCC1=CC=C(C=C1)C(CCCCC(=O)O)OC2=CC(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])S

InChI

InChI=1S/C27H36N2O7S/c1-2-3-4-5-6-7-8-11-20-14-16-21(17-15-20)24(12-9-10-13-27(30)31)36-25-19-26(37)23(29(34)35)18-22(25)28(32)33/h14-19,24,37H,2-13H2,1H3,(H,30,31)