13-[4-nitro-2-(4-oxidanyl-4-oxidanylidene-butoxy)phenyl]sulfanyltridecanoic acid

Systemtic Name: 13-[4-nitro-2-(4-oxidanyl-4-oxidanylidene-butoxy)phenyl]sulfanyltridecanoic acid Openeye Name: 13-[2-(4-hydroxy-4-oxo-butoxy)-4-nitro-phenyl]sulfanyltridecanoic acid CAS Name: 13-[[2-(4-hydroxy-4-oxobutoxy)-4-nitrophenyl]thio]tridecanoic acid IUPAC Name: 13-[2-(4-hydroxy-4-oxobutoxy)-4-nitrophenyl]sulfanyltridecanoic acid Traditional Name: 13-[[2-(4-hydroxy-4-keto-butoxy)-4-nitro-phenyl]thio]tridecanoic acid Formula: C23H35NO7S MolecularWeight: 469.5915

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1[N+](=O)[O-])OCCCC(=O)O)SCCCCCCCCCCCCC(=O)O

Isomeric SMILES

C1=CC(=C(C=C1[N+](=O)[O-])OCCCC(=O)O)SCCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C23H35NO7S/c25-22(26)12-9-7-5-3-1-2-4-6-8-10-17-32-21-15-14-19(24(29)30)18-20(21)31-16-11-13-23(27)28/h14-15,18H,1-13,16-17H2,(H,25,26)(H,27,28)