(4-fluorophenyl)-diphenylsulfanium;(4-iodophenyl)-diphenylsulfanium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate

C55H40F4I6O11S4 — CID 160821926

About (4-fluorophenyl)-diphenylsulfanium;(4-iodophenyl)-diphenylsulfanium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate

(4-fluorophenyl)-diphenylsulfanium;(4-iodophenyl)-diphenylsulfanium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate (PubChem CID 160821926) has the molecular formula C55H40F4I6O11S4 and a molecular weight of 1842.60 g/mol. Its IUPAC name is (4-fluorophenyl)-diphenylsulfanium;(4-iodophenyl)-diphenylsulfanium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate.

Molecular Properties

• Compound Name: (4-fluorophenyl)-diphenylsulfanium;(4-iodophenyl)-diphenylsulfanium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate
• PubChem CID: 160821926
• Molecular Formula: C55H40F4I6O11S4
• Molecular Weight: 1842.60 g/mol
• Exact Mass: 1841.57
• IUPAC Name: (4-fluorophenyl)-diphenylsulfanium;(4-iodophenyl)-diphenylsulfanium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate
• SMILES: Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Ic1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1O.O=C(OCCS(=O)(=O)[O-])c1cc(I)cc(I)c1I
• InChI: InChI=1S/C18H14FS.C18H14IS.C10H7F3I2O6S.C9H7I3O5S/c2*19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;11-10(12,13)7(3-22(18,19)20)21-9(17)5-1-4(14)2-6(15)8(5)16;10-5-3-6(8(12)7(11)4-5)9(13)17-1-2-18(14,15)16/h2*1-14H;1-2,7,16H,3H2,(H,18,19,20);3-4H,1-2H2,(H,14,15,16)/q2*+1;;/p-2
• InChIKey: SFQUEWARRGNUKM-UHFFFAOYSA-L
• XLogP: 14.74
• TPSA: 187.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1842.60
LogP ≤ 5	14.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-diphenylsulfanium;(4-iodophenyl)-diphenylsulfanium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate?

The IUPAC name of (4-fluorophenyl)-diphenylsulfanium;(4-iodophenyl)-diphenylsulfanium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate (CID 160821926) is (4-fluorophenyl)-diphenylsulfanium;(4-iodophenyl)-diphenylsulfanium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate.

What is the SMILES notation for (4-fluorophenyl)-diphenylsulfanium;(4-iodophenyl)-diphenylsulfanium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate?

The canonical SMILES for (4-fluorophenyl)-diphenylsulfanium;(4-iodophenyl)-diphenylsulfanium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate is Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Ic1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1O.O=C(OCCS(=O)(=O)[O-])c1cc(I)cc(I)c1I.

What is the InChIKey of (4-fluorophenyl)-diphenylsulfanium;(4-iodophenyl)-diphenylsulfanium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate?

The InChIKey is SFQUEWARRGNUKM-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H14FS.C18H14IS.C10H7F3I2O6S.C9H7I3O5S/c2*19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;11-10(12,13)7(3-22(18,19)20)21-9(17)5-1-4(14)2-6(15)8(5)16;10-5-3-6(8(12)7(11)4-5)9(13)17-1-2-18(14,15)16/h2*1-14H;1-2,7,16H,3H2,(H,18,19,20);3-4H,1-2H2,(H,14,15,16)/q2*+1;;/p-2.

What are the key properties of (4-fluorophenyl)-diphenylsulfanium;(4-iodophenyl)-diphenylsulfanium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate?

(4-fluorophenyl)-diphenylsulfanium;(4-iodophenyl)-diphenylsulfanium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate has a molecular weight of 1842.60 g/mol, XLogP of 14.74, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl)-diphenylsulfanium;(4-iodophenyl)-diphenylsulfanium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate is sourced from PubChem (CID 160821926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).