1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;diphenyl-[4-[1-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;[3-[1-(3-iodophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[1-(2-iodophenoxy)propoxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonate

C107H79F8I13O22S6 — CID 159564008

About 1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;diphenyl-[4-[1-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;[3-[1-(3-iodophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[1-(2-iodophenoxy)propoxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonate

1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;diphenyl-[4-[1-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;[3-[1-(3-iodophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[1-(2-iodophenoxy)propoxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonate (PubChem CID 159564008) has the molecular formula C107H79F8I13O22S6 and a molecular weight of 3710.92 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;diphenyl-[4-[1-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;[3-[1-(3-iodophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[1-(2-iodophenoxy)propoxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;diphenyl-[4-[1-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;[3-[1-(3-iodophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[1-(2-iodophenoxy)propoxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonate
• PubChem CID: 159564008
• Molecular Formula: C107H79F8I13O22S6
• Molecular Weight: 3710.92 g/mol
• Exact Mass: 3709.08
• IUPAC Name: 1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;diphenyl-[4-[1-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;[3-[1-(3-iodophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[1-(2-iodophenoxy)propoxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonate
• SMILES: CC(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)Oc1c(I)cc(I)cc1I.CC(Oc1cccc(I)c1)Oc1cccc([S+](c2ccccc2)c2ccccc2)c1.CCC(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)Oc1ccccc1I.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1c(I)ccc(I)c1I.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1c(I)ccc(I)c1O.O=C(Oc1c(I)cc(I)cc1I)C(F)(F)S(=O)(=O)[O-]
• InChI: InChI=1S/C27H24IO2S.C26H20I3O2S.C26H22IO2S.C10H6F3I3O5S.C10H7F3I2O6S.C8H3F2I3O5S/c1-2-27(30-26-16-10-9-15-25(26)28)29-21-17-19-24(20-18-21)31(22-11-5-3-6-12-22)23-13-7-4-8-14-23;1-18(31-26-24(28)16-19(27)17-25(26)29)30-20-12-14-23(15-13-20)32(21-8-4-2-5-9-21)22-10-6-3-7-11-22;1-20(28-22-11-8-10-21(27)18-22)29-23-12-9-17-26(19-23)30(24-13-4-2-5-14-24)25-15-6-3-7-16-25;2*11-10(12,13)6(3-22(18,19)20)21-9(17)7-4(14)1-2-5(15)8(7)16;9-8(10,19(15,16)17)7(14)18-6-4(12)1-3(11)2-5(6)13/h3-20,27H,2H2,1H3;2-18H,1H3;2-20H,1H3;1-2,6H,3H2,(H,18,19,20);1-2,6,16H,3H2,(H,18,19,20);1-2H,(H,15,16,17)/q3*+1;;;/p-3
• InChIKey: MGZAOIOKCKHMCN-UHFFFAOYSA-K
• XLogP: 31.08
• TPSA: 326.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 33
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3710.92
LogP ≤ 5	31.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;diphenyl-[4-[1-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;[3-[1-(3-iodophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[1-(2-iodophenoxy)propoxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonate?

The IUPAC name of 1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;diphenyl-[4-[1-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;[3-[1-(3-iodophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[1-(2-iodophenoxy)propoxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonate (CID 159564008) is 1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;diphenyl-[4-[1-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;[3-[1-(3-iodophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[1-(2-iodophenoxy)propoxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonate.

What is the SMILES notation for 1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;diphenyl-[4-[1-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;[3-[1-(3-iodophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[1-(2-iodophenoxy)propoxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonate?

The canonical SMILES for 1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;diphenyl-[4-[1-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;[3-[1-(3-iodophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[1-(2-iodophenoxy)propoxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonate is CC(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)Oc1c(I)cc(I)cc1I.CC(Oc1cccc(I)c1)Oc1cccc([S+](c2ccccc2)c2ccccc2)c1.CCC(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)Oc1ccccc1I.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1c(I)ccc(I)c1I.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1c(I)ccc(I)c1O.O=C(Oc1c(I)cc(I)cc1I)C(F)(F)S(=O)(=O)[O-].

What is the InChIKey of 1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;diphenyl-[4-[1-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;[3-[1-(3-iodophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[1-(2-iodophenoxy)propoxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonate?

The InChIKey is MGZAOIOKCKHMCN-UHFFFAOYSA-K. The full InChI is InChI=1S/C27H24IO2S.C26H20I3O2S.C26H22IO2S.C10H6F3I3O5S.C10H7F3I2O6S.C8H3F2I3O5S/c1-2-27(30-26-16-10-9-15-25(26)28)29-21-17-19-24(20-18-21)31(22-11-5-3-6-12-22)23-13-7-4-8-14-23;1-18(31-26-24(28)16-19(27)17-25(26)29)30-20-12-14-23(15-13-20)32(21-8-4-2-5-9-21)22-10-6-3-7-11-22;1-20(28-22-11-8-10-21(27)18-22)29-23-12-9-17-26(19-23)30(24-13-4-2-5-14-24)25-15-6-3-7-16-25;2*11-10(12,13)6(3-22(18,19)20)21-9(17)7-4(14)1-2-5(15)8(7)16;9-8(10,19(15,16)17)7(14)18-6-4(12)1-3(11)2-5(6)13/h3-20,27H,2H2,1H3;2-18H,1H3;2-20H,1H3;1-2,6H,3H2,(H,18,19,20);1-2,6,16H,3H2,(H,18,19,20);1-2H,(H,15,16,17)/q3*+1;;;/p-3.

What are the key properties of 1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;diphenyl-[4-[1-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;[3-[1-(3-iodophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[1-(2-iodophenoxy)propoxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonate?

1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;diphenyl-[4-[1-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;[3-[1-(3-iodophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[1-(2-iodophenoxy)propoxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonate has a molecular weight of 3710.92 g/mol, XLogP of 31.08, 33 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;diphenyl-[4-[1-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;[3-[1-(3-iodophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-[1-(2-iodophenoxy)propoxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonate is sourced from PubChem (CID 159564008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).