4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid; (3-methyl-2-phenyl-quinolin-8-yl) tris(fluoranyl)methanesulfonate

Systemtic Name: 4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid; (3-methyl-2-phenyl-quinolin-8-yl) tris(fluoranyl)methanesulfonate Openeye Name: 4-[(3-carboxy-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-naphthalene-2-carboxylic acid; (3-methyl-2-phenyl-8-quinolyl) trifluoromethanesulfonate CAS Name: 4-[(3-carboxy-2-hydroxy-1-naphthalenyl)methyl]-3-hydroxy-2-naphthalenecarboxylic acid; trifluoromethanesulfonic acid (3-methyl-2-phenyl-8-quinolinyl) ester IUPAC Name: 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid; (3-methyl-2-phenylquinolin-8-yl) trifluoromethanesulfonate Traditional Name: 4-[(3-carboxy-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-2-naphthoic acid; trifluoromethanesulfonic acid (3-methyl-2-phenyl-8-quinolyl) ester Formula: C40H28F3NO9S MolecularWeight: 755.71183

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(N=C2C(=C1)C=CC=C2OS(=O)(=O)C(F)(F)F)C3=CC=CC=C3.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O

Isomeric SMILES

CC1=C(N=C2C(=C1)C=CC=C2OS(=O)(=O)C(F)(F)F)C3=CC=CC=C3.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O

InChI

InChI=1S/C23H16O6.C17H12F3NO3S/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-11-10-13-8-5-9-14(24-25(22,23)17(18,19)20)16(13)21-15(11)12-6-3-2-4-7-12/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2-10H,1H3