3-(1-azacyclotridec-1-ylsulfonyl)-4-[(2-fluorophenyl)methylsulfanyl]benzoic acid

Systemtic Name: 3-(1-azacyclotridec-1-ylsulfonyl)-4-[(2-fluorophenyl)methylsulfanyl]benzoic acid Openeye Name: 3-(azacyclotridec-1-ylsulfonyl)-4-[(2-fluorophenyl)methylsulfanyl]benzoic acid CAS Name: 3-(azacyclotridec-1-ylsulfonyl)-4-[(2-fluorophenyl)methylthio]benzoic acid IUPAC Name: 3-(azacyclotridec-1-ylsulfonyl)-4-[(2-fluorophenyl)methylsulfanyl]benzoic acid Traditional Name: 3-(azacyclotridec-1-ylsulfonyl)-4-[(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=C(C=CC(=C2)C(=O)O)SCC3=CC=CC=C3F

Isomeric SMILES

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

InChI

InChI=1S/C26H34FNO4S2/c27-23-14-10-9-13-22(23)20-33-24-16-15-21(26(29)30)19-25(24)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)