3-(1-azacyclotridec-1-ylsulfonyl)-5-[(4-nitrophenyl)methylsulfinyl]benzoic acid

Systemtic Name: 3-(1-azacyclotridec-1-ylsulfonyl)-5-[(4-nitrophenyl)methylsulfinyl]benzoic acid Openeye Name: 3-(azacyclotridec-1-ylsulfonyl)-5-[(4-nitrophenyl)methylsulfinyl]benzoic acid CAS Name: 3-(azacyclotridec-1-ylsulfonyl)-5-[(4-nitrophenyl)methylsulfinyl]benzoic acid IUPAC Name: 3-(azacyclotridec-1-ylsulfonyl)-5-[(4-nitrophenyl)methylsulfinyl]benzoic acid Traditional Name: 3-(azacyclotridec-1-ylsulfonyl)-5-(4-nitrobenzyl)sulfinyl-benzoic acid Formula: C26H34N2O7S2 MolecularWeight: 550.68736

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCCCCN(CCCCC1)S(=O)(=O)C2=CC(=CC(=C2)S(=O)CC3=CC=C(C=C3)[N+](=O)[O-])C(=O)O

Isomeric SMILES

C1CCCCCCN(CCCCC1)S(=O)(=O)C2=CC(=CC(=C2)S(=O)CC3=CC=C(C=C3)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C26H34N2O7S2/c29-26(30)22-17-24(36(33)20-21-11-13-23(14-12-21)28(31)32)19-25(18-22)37(34,35)27-15-9-7-5-3-1-2-4-6-8-10-16-27/h11-14,17-19H,1-10,15-16,20H2,(H,29,30)