(3-fluorophenyl)-diphenylsulfanium;bis((4-fluorophenyl)-diphenylsulfanium);2-hydroxy-2-methylpropanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate

C75H56F6I6O10S4 — CID 158500789

About (3-fluorophenyl)-diphenylsulfanium;bis((4-fluorophenyl)-diphenylsulfanium);2-hydroxy-2-methylpropanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate

(3-fluorophenyl)-diphenylsulfanium;bis((4-fluorophenyl)-diphenylsulfanium);2-hydroxy-2-methylpropanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate (PubChem CID 158500789) has the molecular formula C75H56F6I6O10S4 and a molecular weight of 2120.94 g/mol. Its IUPAC name is (3-fluorophenyl)-diphenylsulfanium;bis((4-fluorophenyl)-diphenylsulfanium);2-hydroxy-2-methylpropanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate.

Molecular Properties

• Compound Name: (3-fluorophenyl)-diphenylsulfanium;bis((4-fluorophenyl)-diphenylsulfanium);2-hydroxy-2-methylpropanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate
• PubChem CID: 158500789
• Molecular Formula: C75H56F6I6O10S4
• Molecular Weight: 2120.94 g/mol
• Exact Mass: 2119.69
• IUPAC Name: (3-fluorophenyl)-diphenylsulfanium;bis((4-fluorophenyl)-diphenylsulfanium);2-hydroxy-2-methylpropanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate
• SMILES: CC(C)(O)C(=O)[O-].Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Fc1cccc([S+](c2ccccc2)c2ccccc2)c1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1I.O=C([O-])c1cc(I)cc(I)c1I
• InChI: InChI=1S/3C18H14FS.C10H6F3I3O5S.C7H3I3O2.C4H8O3/c19-15-8-7-13-18(14-15)20(16-9-3-1-4-10-16)17-11-5-2-6-12-17;2*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;8-3-1-4(7(11)12)6(10)5(9)2-3;1-4(2,7)3(5)6/h3*1-14H;1-2,7H,3H2,(H,18,19,20);1-2H,(H,11,12);7H,1-2H3,(H,5,6)/q3*+1;;;/p-3
• InChIKey: HJWDMBOPNIPSNA-UHFFFAOYSA-K
• XLogP: 18.27
• TPSA: 183.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2120.94
LogP ≤ 5	18.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 (3-fluorophenyl)-diphenylsulfanium;bis((4-fluorophenyl)-diphenylsulfanium);2-hydroxy-2-methylpropanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate?

The IUPAC name of (3-fluorophenyl)-diphenylsulfanium;bis((4-fluorophenyl)-diphenylsulfanium);2-hydroxy-2-methylpropanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate (CID 158500789) is (3-fluorophenyl)-diphenylsulfanium;bis((4-fluorophenyl)-diphenylsulfanium);2-hydroxy-2-methylpropanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate.

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

The canonical SMILES for (3-fluorophenyl)-diphenylsulfanium;bis((4-fluorophenyl)-diphenylsulfanium);2-hydroxy-2-methylpropanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate is CC(C)(O)C(=O)[O-].Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Fc1cccc([S+](c2ccccc2)c2ccccc2)c1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1I.O=C([O-])c1cc(I)cc(I)c1I.

What is the InChIKey of (3-fluorophenyl)-diphenylsulfanium;bis((4-fluorophenyl)-diphenylsulfanium);2-hydroxy-2-methylpropanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate?

The InChIKey is HJWDMBOPNIPSNA-UHFFFAOYSA-K. The full InChI is InChI=1S/3C18H14FS.C10H6F3I3O5S.C7H3I3O2.C4H8O3/c19-15-8-7-13-18(14-15)20(16-9-3-1-4-10-16)17-11-5-2-6-12-17;2*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;8-3-1-4(7(11)12)6(10)5(9)2-3;1-4(2,7)3(5)6/h3*1-14H;1-2,7H,3H2,(H,18,19,20);1-2H,(H,11,12);7H,1-2H3,(H,5,6)/q3*+1;;;/p-3.

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

(3-fluorophenyl)-diphenylsulfanium;bis((4-fluorophenyl)-diphenylsulfanium);2-hydroxy-2-methylpropanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate has a molecular weight of 2120.94 g/mol, XLogP of 18.27, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3-fluorophenyl)-diphenylsulfanium;bis((4-fluorophenyl)-diphenylsulfanium);2-hydroxy-2-methylpropanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate;2,3,5-triiodobenzoate is sourced from PubChem (CID 158500789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).