1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;diphenyl-[4-[(2,4,6-triiodophenoxy)methoxy]phenyl]sulfanium;[3-[(3-iodophenoxy)methoxy]phenyl]-diphenylsulfanium;[4-[(2-iodophenoxy)methoxy]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

C103H71F8I13O22S6 — CID 158485797

About 1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;diphenyl-[4-[(2,4,6-triiodophenoxy)methoxy]phenyl]sulfanium;[3-[(3-iodophenoxy)methoxy]phenyl]-diphenylsulfanium;[4-[(2-iodophenoxy)methoxy]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-[(2,4,6-triiodophenoxy)methoxy]phenyl]sulfanium;[3-[(3-iodophenoxy)methoxy]phenyl]-diphenylsulfanium;[4-[(2-iodophenoxy)methoxy]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 158485797) has the molecular formula C103H71F8I13O22S6 and a molecular weight of 3654.82 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;diphenyl-[4-[(2,4,6-triiodophenoxy)methoxy]phenyl]sulfanium;[3-[(3-iodophenoxy)methoxy]phenyl]-diphenylsulfanium;[4-[(2-iodophenoxy)methoxy]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-[(2,4,6-triiodophenoxy)methoxy]phenyl]sulfanium;[3-[(3-iodophenoxy)methoxy]phenyl]-diphenylsulfanium;[4-[(2-iodophenoxy)methoxy]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: 158485797
• Molecular Formula: C103H71F8I13O22S6
• Molecular Weight: 3654.82 g/mol
• Exact Mass: 3653.02
• IUPAC Name: 1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;diphenyl-[4-[(2,4,6-triiodophenoxy)methoxy]phenyl]sulfanium;[3-[(3-iodophenoxy)methoxy]phenyl]-diphenylsulfanium;[4-[(2-iodophenoxy)methoxy]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: Ic1cc(I)c(OCOc2ccc([S+](c3ccccc3)c3ccccc3)cc2)c(I)c1.Ic1cccc(OCOc2cccc([S+](c3ccccc3)c3ccccc3)c2)c1.Ic1ccccc1OCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.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/C25H18I3O2S.2C25H20IO2S.C10H6F3I3O5S.C10H7F3I2O6S.C8H3F2I3O5S/c26-18-15-23(27)25(24(28)16-18)30-17-29-19-11-13-22(14-12-19)31(20-7-3-1-4-8-20)21-9-5-2-6-10-21;26-20-9-7-10-21(17-20)27-19-28-22-11-8-16-25(18-22)29(23-12-3-1-4-13-23)24-14-5-2-6-15-24;26-24-13-7-8-14-25(24)28-19-27-20-15-17-23(18-16-20)29(21-9-3-1-4-10-21)22-11-5-2-6-12-22;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/h1-16H,17H2;2*1-18H,19H2;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: HIBSMRUSASNEPE-UHFFFAOYSA-K
• XLogP: 29.53
• TPSA: 326.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 32
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3654.82
LogP ≤ 5	29.53
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-[(2,4,6-triiodophenoxy)methoxy]phenyl]sulfanium;[3-[(3-iodophenoxy)methoxy]phenyl]-diphenylsulfanium;[4-[(2-iodophenoxy)methoxy]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-[(2,4,6-triiodophenoxy)methoxy]phenyl]sulfanium;[3-[(3-iodophenoxy)methoxy]phenyl]-diphenylsulfanium;[4-[(2-iodophenoxy)methoxy]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 158485797) is 1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;diphenyl-[4-[(2,4,6-triiodophenoxy)methoxy]phenyl]sulfanium;[3-[(3-iodophenoxy)methoxy]phenyl]-diphenylsulfanium;[4-[(2-iodophenoxy)methoxy]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-[(2,4,6-triiodophenoxy)methoxy]phenyl]sulfanium;[3-[(3-iodophenoxy)methoxy]phenyl]-diphenylsulfanium;[4-[(2-iodophenoxy)methoxy]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-[(2,4,6-triiodophenoxy)methoxy]phenyl]sulfanium;[3-[(3-iodophenoxy)methoxy]phenyl]-diphenylsulfanium;[4-[(2-iodophenoxy)methoxy]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 Ic1cc(I)c(OCOc2ccc([S+](c3ccccc3)c3ccccc3)cc2)c(I)c1.Ic1cccc(OCOc2cccc([S+](c3ccccc3)c3ccccc3)c2)c1.Ic1ccccc1OCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.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-[(2,4,6-triiodophenoxy)methoxy]phenyl]sulfanium;[3-[(3-iodophenoxy)methoxy]phenyl]-diphenylsulfanium;[4-[(2-iodophenoxy)methoxy]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 HIBSMRUSASNEPE-UHFFFAOYSA-K. The full InChI is InChI=1S/C25H18I3O2S.2C25H20IO2S.C10H6F3I3O5S.C10H7F3I2O6S.C8H3F2I3O5S/c26-18-15-23(27)25(24(28)16-18)30-17-29-19-11-13-22(14-12-19)31(20-7-3-1-4-8-20)21-9-5-2-6-10-21;26-20-9-7-10-21(17-20)27-19-28-22-11-8-16-25(18-22)29(23-12-3-1-4-13-23)24-14-5-2-6-15-24;26-24-13-7-8-14-25(24)28-19-27-20-15-17-23(18-16-20)29(21-9-3-1-4-10-21)22-11-5-2-6-12-22;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/h1-16H,17H2;2*1-18H,19H2;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-[(2,4,6-triiodophenoxy)methoxy]phenyl]sulfanium;[3-[(3-iodophenoxy)methoxy]phenyl]-diphenylsulfanium;[4-[(2-iodophenoxy)methoxy]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-[(2,4,6-triiodophenoxy)methoxy]phenyl]sulfanium;[3-[(3-iodophenoxy)methoxy]phenyl]-diphenylsulfanium;[4-[(2-iodophenoxy)methoxy]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 3654.82 g/mol, XLogP of 29.53, 32 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-[(2,4,6-triiodophenoxy)methoxy]phenyl]sulfanium;[3-[(3-iodophenoxy)methoxy]phenyl]-diphenylsulfanium;[4-[(2-iodophenoxy)methoxy]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 158485797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).