3-(1-azacyclotridec-1-ylsulfonyl)-5-[(2-fluorophenyl)methylsulfanyl]benzoic acid

Systemtic Name: 3-(1-azacyclotridec-1-ylsulfonyl)-5-[(2-fluorophenyl)methylsulfanyl]benzoic acid Openeye Name: 3-(azacyclotridec-1-ylsulfonyl)-5-[(2-fluorophenyl)methylsulfanyl]benzoic acid CAS Name: 3-(azacyclotridec-1-ylsulfonyl)-5-[(2-fluorophenyl)methylthio]benzoic acid IUPAC Name: 3-(azacyclotridec-1-ylsulfonyl)-5-[(2-fluorophenyl)methylsulfanyl]benzoic acid Traditional Name: 3-(azacyclotridec-1-ylsulfonyl)-5-[(2-fluorobenzyl)thio]benzoic acid Formula: C26H34FNO4S2 MolecularWeight: 507.680863

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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