5-(1-azacycloundec-1-ylsulfonyl)-2-[(4-nitrophenyl)methylsulfanyl]benzoic acid

Systemtic Name: 5-(1-azacycloundec-1-ylsulfonyl)-2-[(4-nitrophenyl)methylsulfanyl]benzoic acid Openeye Name: 5-(azacycloundec-1-ylsulfonyl)-2-[(4-nitrophenyl)methylsulfanyl]benzoic acid CAS Name: 5-(azacycloundec-1-ylsulfonyl)-2-[(4-nitrophenyl)methylthio]benzoic acid IUPAC Name: 5-(azacycloundec-1-ylsulfonyl)-2-[(4-nitrophenyl)methylsulfanyl]benzoic acid Traditional Name: 5-(azacycloundec-1-ylsulfonyl)-2-[(4-nitrobenzyl)thio]benzoic acid Formula: C24H30N2O6S2 MolecularWeight: 506.6348

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCCCCN(CCCC1)S(=O)(=O)C2=CC(=C(C=C2)SCC3=CC=C(C=C3)[N+](=O)[O-])C(=O)O

Isomeric SMILES

C1CCCCCN(CCCC1)S(=O)(=O)C2=CC(=C(C=C2)SCC3=CC=C(C=C3)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C24H30N2O6S2/c27-24(28)22-17-21(34(31,32)25-15-7-5-3-1-2-4-6-8-16-25)13-14-23(22)33-18-19-9-11-20(12-10-19)26(29)30/h9-14,17H,1-8,15-16,18H2,(H,27,28)