2-[(4-iodophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonyl-benzoic acid

Systemtic Name: 2-[(4-iodophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonyl-benzoic acid Openeye Name: 2-[(4-iodophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonyl-benzoic acid CAS Name: 2-[(4-iodophenyl)methylthio]-5-(1-pyrrolidinylsulfonyl)benzoic acid IUPAC Name: 2-[(4-iodophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzoic acid Traditional Name: 2-[(4-iodobenzyl)thio]-5-pyrrolidinosulfonyl-benzoic acid Formula: C18H18INO4S2 MolecularWeight: 503.37429

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)S(=O)(=O)C2=CC(=C(C=C2)SCC3=CC=C(C=C3)I)C(=O)O

Isomeric SMILES

C1CCN(C1)S(=O)(=O)C2=CC(=C(C=C2)SCC3=CC=C(C=C3)I)C(=O)O

InChI

InChI=1S/C18H18INO4S2/c19-14-5-3-13(4-6-14)12-25-17-8-7-15(11-16(17)18(21)22)26(23,24)20-9-1-2-10-20/h3-8,11H,1-2,9-10,12H2,(H,21,22)