1,1-difluoro-2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]ethanesulfonate;diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;tris(diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium);2,3,5,6-tetrafluoro-4-(2,3,6-triiodobenzoyl)oxybenzenesulfonate;3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate;1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane

C144H99F15I20O30S9 — CID 157169574

About 1,1-difluoro-2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]ethanesulfonate;diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;tris(diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium);2,3,5,6-tetrafluoro-4-(2,3,6-triiodobenzoyl)oxybenzenesulfonate;3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate;1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane

1,1-difluoro-2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]ethanesulfonate;diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;tris(diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium);2,3,5,6-tetrafluoro-4-(2,3,6-triiodobenzoyl)oxybenzenesulfonate;3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate;1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane (PubChem CID 157169574) has the molecular formula C144H99F15I20O30S9 and a molecular weight of 5421.00 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]ethanesulfonate;diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;tris(diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium);2,3,5,6-tetrafluoro-4-(2,3,6-triiodobenzoyl)oxybenzenesulfonate;3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate;1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]ethanesulfonate;diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;tris(diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium);2,3,5,6-tetrafluoro-4-(2,3,6-triiodobenzoyl)oxybenzenesulfonate;3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate;1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane
• PubChem CID: 157169574
• Molecular Formula: C144H99F15I20O30S9
• Molecular Weight: 5421.00 g/mol
• Exact Mass: 5418.44
• IUPAC Name: 1,1-difluoro-2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]ethanesulfonate;diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;tris(diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium);2,3,5,6-tetrafluoro-4-(2,3,6-triiodobenzoyl)oxybenzenesulfonate;3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate;1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane
• SMILES: CS(=O)(=O)[C-](CC(F)(F)F)S(=O)(=O)C(F)(F)F.Ic1cc(I)c(OCCOc2ccc([S+](c3ccccc3)c3ccccc3)cc2)c(I)c1.Ic1cc(I)c(OCCOc2ccc([S+](c3ccccc3)c3ccccc3)cc2)c(I)c1.Ic1cc(I)c(OCCOc2ccc([S+](c3ccccc3)c3ccccc3)cc2)c(I)c1.O=C(CCCOC(=O)c1c(I)ccc(I)c1I)OCC(F)(F)S(=O)(=O)[O-].O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1c(I)ccc(I)c1O.O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(I)ccc(I)c1I.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1c(I)ccc(I)c1I
• InChI: InChI=1S/3C26H20I3O2S.C25H16I3O2S.C13H3F4I3O5S.C13H11F2I3O7S.C10H7F3I2O6S.C5H5F6O4S2/c3*27-19-17-24(28)26(25(29)18-19)31-16-15-30-20-11-13-23(14-12-20)32(21-7-3-1-4-8-21)22-9-5-2-6-10-22;26-21-15-16-22(27)24(28)23(21)25(29)30-17-11-13-20(14-12-17)31(18-7-3-1-4-8-18)19-9-5-2-6-10-19;14-6-8(16)12(26(22,23)24)9(17)7(15)11(6)25-13(21)5-3(18)1-2-4(19)10(5)20;14-13(15,26(21,22)23)6-25-9(19)2-1-5-24-12(20)10-7(16)3-4-8(17)11(10)18;11-10(12,13)6(3-22(18,19)20)21-9(17)7-4(14)1-2-5(15)8(7)16;1-16(12,13)3(2-4(6,7)8)17(14,15)5(9,10)11/h3*1-14,17-18H,15-16H2;1-16H;1-2H,(H,22,23,24);3-4H,1-2,5-6H2,(H,21,22,23);1-2,6,16H,3H2,(H,18,19,20);2H2,1H3/q4*+1;;;;-1/p-3
• InChIKey: ANHOCVVHJZOLTN-UHFFFAOYSA-K
• XLogP: 42.92
• TPSA: 446.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 30
• Rotatable Bonds: 47
• Heavy Atoms: 218
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5421.00
LogP ≤ 5	42.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]ethanesulfonate;diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;tris(diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium);2,3,5,6-tetrafluoro-4-(2,3,6-triiodobenzoyl)oxybenzenesulfonate;3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate;1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane?

The IUPAC name of 1,1-difluoro-2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]ethanesulfonate;diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;tris(diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium);2,3,5,6-tetrafluoro-4-(2,3,6-triiodobenzoyl)oxybenzenesulfonate;3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate;1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane (CID 157169574) is 1,1-difluoro-2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]ethanesulfonate;diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;tris(diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium);2,3,5,6-tetrafluoro-4-(2,3,6-triiodobenzoyl)oxybenzenesulfonate;3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate;1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane.

What is the SMILES notation for 1,1-difluoro-2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]ethanesulfonate;diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;tris(diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium);2,3,5,6-tetrafluoro-4-(2,3,6-triiodobenzoyl)oxybenzenesulfonate;3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate;1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane?

The canonical SMILES for 1,1-difluoro-2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]ethanesulfonate;diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;tris(diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium);2,3,5,6-tetrafluoro-4-(2,3,6-triiodobenzoyl)oxybenzenesulfonate;3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate;1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane is CS(=O)(=O)[C-](CC(F)(F)F)S(=O)(=O)C(F)(F)F.Ic1cc(I)c(OCCOc2ccc([S+](c3ccccc3)c3ccccc3)cc2)c(I)c1.Ic1cc(I)c(OCCOc2ccc([S+](c3ccccc3)c3ccccc3)cc2)c(I)c1.Ic1cc(I)c(OCCOc2ccc([S+](c3ccccc3)c3ccccc3)cc2)c(I)c1.O=C(CCCOC(=O)c1c(I)ccc(I)c1I)OCC(F)(F)S(=O)(=O)[O-].O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1c(I)ccc(I)c1O.O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(I)ccc(I)c1I.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1c(I)ccc(I)c1I.

What is the InChIKey of 1,1-difluoro-2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]ethanesulfonate;diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;tris(diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium);2,3,5,6-tetrafluoro-4-(2,3,6-triiodobenzoyl)oxybenzenesulfonate;3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate;1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane?

The InChIKey is ANHOCVVHJZOLTN-UHFFFAOYSA-K. The full InChI is InChI=1S/3C26H20I3O2S.C25H16I3O2S.C13H3F4I3O5S.C13H11F2I3O7S.C10H7F3I2O6S.C5H5F6O4S2/c3*27-19-17-24(28)26(25(29)18-19)31-16-15-30-20-11-13-23(14-12-20)32(21-7-3-1-4-8-21)22-9-5-2-6-10-22;26-21-15-16-22(27)24(28)23(21)25(29)30-17-11-13-20(14-12-17)31(18-7-3-1-4-8-18)19-9-5-2-6-10-19;14-6-8(16)12(26(22,23)24)9(17)7(15)11(6)25-13(21)5-3(18)1-2-4(19)10(5)20;14-13(15,26(21,22)23)6-25-9(19)2-1-5-24-12(20)10-7(16)3-4-8(17)11(10)18;11-10(12,13)6(3-22(18,19)20)21-9(17)7-4(14)1-2-5(15)8(7)16;1-16(12,13)3(2-4(6,7)8)17(14,15)5(9,10)11/h3*1-14,17-18H,15-16H2;1-16H;1-2H,(H,22,23,24);3-4H,1-2,5-6H2,(H,21,22,23);1-2,6,16H,3H2,(H,18,19,20);2H2,1H3/q4*+1;;;;-1/p-3.

What are the key properties of 1,1-difluoro-2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]ethanesulfonate;diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;tris(diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium);2,3,5,6-tetrafluoro-4-(2,3,6-triiodobenzoyl)oxybenzenesulfonate;3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate;1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane?

1,1-difluoro-2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]ethanesulfonate;diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;tris(diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium);2,3,5,6-tetrafluoro-4-(2,3,6-triiodobenzoyl)oxybenzenesulfonate;3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate;1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane has a molecular weight of 5421.00 g/mol, XLogP of 42.92, 47 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]ethanesulfonate;diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;tris(diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium);2,3,5,6-tetrafluoro-4-(2,3,6-triiodobenzoyl)oxybenzenesulfonate;3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate;1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane is sourced from PubChem (CID 157169574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).