(4-tert-butylphenyl)-phenyliodanium;(4-cyclohexylphenyl)-phenyliodanium;1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;2-[3-(3,5-diiodo-2-methylsulfonyloxybenzoyl)oxypropanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;tris((4-fluorophenyl)-phenyliodanium);3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate

C131H110F17I17O37S6 — CID 159156832

About (4-tert-butylphenyl)-phenyliodanium;(4-cyclohexylphenyl)-phenyliodanium;1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;2-[3-(3,5-diiodo-2-methylsulfonyloxybenzoyl)oxypropanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;tris((4-fluorophenyl)-phenyliodanium);3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate

(4-tert-butylphenyl)-phenyliodanium;(4-cyclohexylphenyl)-phenyliodanium;1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;2-[3-(3,5-diiodo-2-methylsulfonyloxybenzoyl)oxypropanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;tris((4-fluorophenyl)-phenyliodanium);3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate (PubChem CID 159156832) has the molecular formula C131H110F17I17O37S6 and a molecular weight of 4949.02 g/mol. Its IUPAC name is (4-tert-butylphenyl)-phenyliodanium;(4-cyclohexylphenyl)-phenyliodanium;1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;2-[3-(3,5-diiodo-2-methylsulfonyloxybenzoyl)oxypropanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;tris((4-fluorophenyl)-phenyliodanium);3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: (4-tert-butylphenyl)-phenyliodanium;(4-cyclohexylphenyl)-phenyliodanium;1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;2-[3-(3,5-diiodo-2-methylsulfonyloxybenzoyl)oxypropanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;tris((4-fluorophenyl)-phenyliodanium);3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate
• PubChem CID: 159156832
• Molecular Formula: C131H110F17I17O37S6
• Molecular Weight: 4949.02 g/mol
• Exact Mass: 4946.85
• IUPAC Name: (4-tert-butylphenyl)-phenyliodanium;(4-cyclohexylphenyl)-phenyliodanium;1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;2-[3-(3,5-diiodo-2-methylsulfonyloxybenzoyl)oxypropanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;tris((4-fluorophenyl)-phenyliodanium);3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate
• SMILES: CC(C)(C)c1ccc([I+]c2ccccc2)cc1.CC(OC(=O)CCCOC(=O)c1cc(I)cc(I)c1I)C(F)(F)S(=O)(=O)[O-].CS(=O)(=O)Oc1c(I)cc(I)cc1C(=O)OCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.Fc1ccc([I+]c2ccccc2)cc1.Fc1ccc([I+]c2ccccc2)cc1.Fc1ccc([I+]c2ccccc2)cc1.O=C(CCOC(=O)c1cc(I)cc(I)c1O)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1c(I)cc(I)c(O)c1I.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1O.c1ccc([I+]c2ccc(C3CCCCC3)cc2)cc1
• InChI: InChI=1S/C18H20I.C16H18I.C14H13F3I2O10S2.C14H13F2I3O7S.C13H11F3I2O8S.3C12H9FI.C10H6F3I3O6S.C10H7F3I2O6S/c1-3-7-15(8-4-1)16-11-13-18(14-12-16)19-17-9-5-2-6-10-17;1-16(2,3)13-9-11-15(12-10-13)17-14-7-5-4-6-8-14;1-30(22,23)29-12-8(4-7(18)5-9(12)19)13(21)27-3-2-11(20)28-10(14(15,16)17)6-31(24,25)26;1-7(14(15,16)27(22,23)24)26-11(20)3-2-4-25-13(21)9-5-8(17)6-10(18)12(9)19;14-13(15,16)9(5-27(22,23)24)26-10(19)1-2-25-12(21)7-3-6(17)4-8(18)11(7)20;3*13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;11-10(12,13)5(2-23(19,20)21)22-9(18)6-3(14)1-4(15)8(17)7(6)16;11-10(12,13)7(3-22(18,19)20)21-9(17)5-1-4(14)2-6(15)8(5)16/h2,5-6,9-15H,1,3-4,7-8H2;4-12H,1-3H3;4-5,10H,2-3,6H2,1H3,(H,24,25,26);5-7H,2-4H2,1H3,(H,22,23,24);3-4,9,20H,1-2,5H2,(H,22,23,24);3*1-9H;1,5,17H,2H2,(H,19,20,21);1-2,7,16H,3H2,(H,18,19,20)/q2*+1;;;;3*+1;;/p-5
• InChIKey: KJZPUQUYFKBDKJ-UHFFFAOYSA-I
• XLogP: 15.39
• TPSA: 600.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 37
• Rotatable Bonds: 43
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4949.02
LogP ≤ 5	15.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-phenyliodanium;(4-cyclohexylphenyl)-phenyliodanium;1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;2-[3-(3,5-diiodo-2-methylsulfonyloxybenzoyl)oxypropanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;tris((4-fluorophenyl)-phenyliodanium);3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate?

The IUPAC name of (4-tert-butylphenyl)-phenyliodanium;(4-cyclohexylphenyl)-phenyliodanium;1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;2-[3-(3,5-diiodo-2-methylsulfonyloxybenzoyl)oxypropanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;tris((4-fluorophenyl)-phenyliodanium);3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate (CID 159156832) is (4-tert-butylphenyl)-phenyliodanium;(4-cyclohexylphenyl)-phenyliodanium;1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;2-[3-(3,5-diiodo-2-methylsulfonyloxybenzoyl)oxypropanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;tris((4-fluorophenyl)-phenyliodanium);3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate.

What is the SMILES notation for (4-tert-butylphenyl)-phenyliodanium;(4-cyclohexylphenyl)-phenyliodanium;1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;2-[3-(3,5-diiodo-2-methylsulfonyloxybenzoyl)oxypropanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;tris((4-fluorophenyl)-phenyliodanium);3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate?

The canonical SMILES for (4-tert-butylphenyl)-phenyliodanium;(4-cyclohexylphenyl)-phenyliodanium;1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;2-[3-(3,5-diiodo-2-methylsulfonyloxybenzoyl)oxypropanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;tris((4-fluorophenyl)-phenyliodanium);3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate is CC(C)(C)c1ccc([I+]c2ccccc2)cc1.CC(OC(=O)CCCOC(=O)c1cc(I)cc(I)c1I)C(F)(F)S(=O)(=O)[O-].CS(=O)(=O)Oc1c(I)cc(I)cc1C(=O)OCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.Fc1ccc([I+]c2ccccc2)cc1.Fc1ccc([I+]c2ccccc2)cc1.Fc1ccc([I+]c2ccccc2)cc1.O=C(CCOC(=O)c1cc(I)cc(I)c1O)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1c(I)cc(I)c(O)c1I.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1O.c1ccc([I+]c2ccc(C3CCCCC3)cc2)cc1.

What is the InChIKey of (4-tert-butylphenyl)-phenyliodanium;(4-cyclohexylphenyl)-phenyliodanium;1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;2-[3-(3,5-diiodo-2-methylsulfonyloxybenzoyl)oxypropanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;tris((4-fluorophenyl)-phenyliodanium);3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate?

The InChIKey is KJZPUQUYFKBDKJ-UHFFFAOYSA-I. The full InChI is InChI=1S/C18H20I.C16H18I.C14H13F3I2O10S2.C14H13F2I3O7S.C13H11F3I2O8S.3C12H9FI.C10H6F3I3O6S.C10H7F3I2O6S/c1-3-7-15(8-4-1)16-11-13-18(14-12-16)19-17-9-5-2-6-10-17;1-16(2,3)13-9-11-15(12-10-13)17-14-7-5-4-6-8-14;1-30(22,23)29-12-8(4-7(18)5-9(12)19)13(21)27-3-2-11(20)28-10(14(15,16)17)6-31(24,25)26;1-7(14(15,16)27(22,23)24)26-11(20)3-2-4-25-13(21)9-5-8(17)6-10(18)12(9)19;14-13(15,16)9(5-27(22,23)24)26-10(19)1-2-25-12(21)7-3-6(17)4-8(18)11(7)20;3*13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;11-10(12,13)5(2-23(19,20)21)22-9(18)6-3(14)1-4(15)8(17)7(6)16;11-10(12,13)7(3-22(18,19)20)21-9(17)5-1-4(14)2-6(15)8(5)16/h2,5-6,9-15H,1,3-4,7-8H2;4-12H,1-3H3;4-5,10H,2-3,6H2,1H3,(H,24,25,26);5-7H,2-4H2,1H3,(H,22,23,24);3-4,9,20H,1-2,5H2,(H,22,23,24);3*1-9H;1,5,17H,2H2,(H,19,20,21);1-2,7,16H,3H2,(H,18,19,20)/q2*+1;;;;3*+1;;/p-5.

What are the key properties of (4-tert-butylphenyl)-phenyliodanium;(4-cyclohexylphenyl)-phenyliodanium;1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;2-[3-(3,5-diiodo-2-methylsulfonyloxybenzoyl)oxypropanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;tris((4-fluorophenyl)-phenyliodanium);3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate?

(4-tert-butylphenyl)-phenyliodanium;(4-cyclohexylphenyl)-phenyliodanium;1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;2-[3-(3,5-diiodo-2-methylsulfonyloxybenzoyl)oxypropanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;tris((4-fluorophenyl)-phenyliodanium);3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate has a molecular weight of 4949.02 g/mol, XLogP of 15.39, 43 rotatable bonds, 3 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylphenyl)-phenyliodanium;(4-cyclohexylphenyl)-phenyliodanium;1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;2-[3-(3,5-diiodo-2-methylsulfonyloxybenzoyl)oxypropanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;tris((4-fluorophenyl)-phenyliodanium);3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-(3-hydroxy-2,4,6-triiodobenzoyl)oxypropane-1-sulfonate is sourced from PubChem (CID 159156832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).