2-methoxy-7-[(E)-1,1,1-tris(fluoranyl)-4-oxidanyl-icos-6-en-5-yl]sulfanyl-quinoline-3-carboxylic acid

Systemtic Name: 2-methoxy-7-[(E)-1,1,1-tris(fluoranyl)-4-oxidanyl-icos-6-en-5-yl]sulfanyl-quinoline-3-carboxylic acid Openeye Name: 2-methoxy-7-[(E)-1-(4,4,4-trifluoro-1-hydroxy-butyl)hexadec-2-enyl]sulfanyl-quinoline-3-carboxylic acid CAS Name: 2-methoxy-7-[[(E)-1,1,1-trifluoro-4-hydroxyeicos-6-en-5-yl]thio]-3-quinolinecarboxylic acid IUPAC Name: 2-methoxy-7-[(E)-1,1,1-trifluoro-4-hydroxyicos-6-en-5-yl]sulfanylquinoline-3-carboxylic acid Traditional Name: 2-methoxy-7-[[(E)-1-(4,4,4-trifluoro-1-hydroxy-butyl)hexadec-2-enyl]thio]quinoline-3-carboxylic acid Formula: C31H44F3NO4S MolecularWeight: 583.74557

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCC=CC(C(CCC(F)(F)F)O)SC1=CC2=NC(=C(C=C2C=C1)C(=O)O)OC

Isomeric SMILES

CCCCCCCCCCCCC/C=C/C(C(CCC(F)(F)F)O)SC1=CC2=NC(=C(C=C2C=C1)C(=O)O)OC

InChI

InChI=1S/C31H44F3NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28(27(36)19-20-31(32,33)34)40-24-18-17-23-21-25(30(37)38)29(39-2)35-26(23)22-24/h15-18,21-22,27-28,36H,3-14,19-20H2,1-2H3,(H,37,38)/b16-15+