5-(1-azacyclotridec-1-ylsulfonyl)-2-[(4-bromophenyl)methylsulfanyl]benzoic acid

Systemtic Name: 5-(1-azacyclotridec-1-ylsulfonyl)-2-[(4-bromophenyl)methylsulfanyl]benzoic acid Openeye Name: 5-(azacyclotridec-1-ylsulfonyl)-2-[(4-bromophenyl)methylsulfanyl]benzoic acid CAS Name: 5-(azacyclotridec-1-ylsulfonyl)-2-[(4-bromophenyl)methylthio]benzoic acid IUPAC Name: 5-(azacyclotridec-1-ylsulfonyl)-2-[(4-bromophenyl)methylsulfanyl]benzoic acid Traditional Name: 5-(azacyclotridec-1-ylsulfonyl)-2-[(4-bromobenzyl)thio]benzoic acid Formula: C26H34BrNO4S2 MolecularWeight: 568.58646

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCCCCN(CCCCC1)S(=O)(=O)C2=CC(=C(C=C2)SCC3=CC=C(C=C3)Br)C(=O)O

Isomeric SMILES

C1CCCCCCN(CCCCC1)S(=O)(=O)C2=CC(=C(C=C2)SCC3=CC=C(C=C3)Br)C(=O)O

InChI

InChI=1S/C26H34BrNO4S2/c27-22-13-11-21(12-14-22)20-33-25-16-15-23(19-24(25)26(29)30)34(31,32)28-17-9-7-5-3-1-2-4-6-8-10-18-28/h11-16,19H,1-10,17-18,20H2,(H,29,30)