2-hexadecoxy-5-[2-[(1-phenyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethanoyl]benzenesulfonic acid

Systemtic Name: 2-hexadecoxy-5-[2-[(1-phenyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethanoyl]benzenesulfonic acid Openeye Name: 2-hexadecoxy-5-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]benzenesulfonic acid CAS Name: 2-hexadecoxy-5-[1-oxo-2-[(1-phenyl-5-tetrazolyl)thio]ethyl]benzenesulfonic acid IUPAC Name: 2-hexadecoxy-5-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]benzenesulfonic acid Traditional Name: 2-cetyloxy-5-[2-[(1-phenyltetrazol-5-yl)thio]acetyl]besylic acid Formula: C31H44N4O5S2 MolecularWeight: 616.83486

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOC1=C(C=C(C=C1)C(=O)CSC2=NN=NN2C3=CC=CC=C3)S(=O)(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCOC1=C(C=C(C=C1)C(=O)CSC2=NN=NN2C3=CC=CC=C3)S(=O)(=O)O

InChI

InChI=1S/C31H44N4O5S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23-40-29-22-21-26(24-30(29)42(37,38)39)28(36)25-41-31-32-33-34-35(31)27-19-16-15-17-20-27/h15-17,19-22,24H,2-14,18,23,25H2,1H3,(H,37,38,39)