5-(1-azacyclotridec-1-ylsulfonyl)-2-[(2-fluorophenyl)methylsulfanyl]benzoic acid

Systemtic Name: 5-(1-azacyclotridec-1-ylsulfonyl)-2-[(2-fluorophenyl)methylsulfanyl]benzoic acid Openeye Name: 5-(azacyclotridec-1-ylsulfonyl)-2-[(2-fluorophenyl)methylsulfanyl]benzoic acid CAS Name: 5-(azacyclotridec-1-ylsulfonyl)-2-[(2-fluorophenyl)methylthio]benzoic acid IUPAC Name: 5-(azacyclotridec-1-ylsulfonyl)-2-[(2-fluorophenyl)methylsulfanyl]benzoic acid Traditional Name: 5-(azacyclotridec-1-ylsulfonyl)-2-[(2-fluorobenzyl)thio]benzoic acid Formula: C26H34FNO4S2 MolecularWeight: 507.680863

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCCCCCN(CCCCC1)S(=O)(=O)C2=CC(=C(C=C2)SCC3=CC=CC=C3F)C(=O)O

Isomeric SMILES

C1CCCCCCN(CCCCC1)S(=O)(=O)C2=CC(=C(C=C2)SCC3=CC=CC=C3F)C(=O)O

InChI

InChI=1S/C26H34FNO4S2/c27-24-14-10-9-13-21(24)20-33-25-16-15-22(19-23(25)26(29)30)34(31,32)28-17-11-7-5-3-1-2-4-6-8-12-18-28/h9-10,13-16,19H,1-8,11-12,17-18,20H2,(H,29,30)