diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-3,6-diiodobenzoate;4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl 2,3,6-triiodobenzoate

C77H57F10I11O10S2+2 — CID 167657543

About diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-3,6-diiodobenzoate;4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl 2,3,6-triiodobenzoate

diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-3,6-diiodobenzoate;4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl 2,3,6-triiodobenzoate (PubChem CID 167657543) has the molecular formula C77H57F10I11O10S2+2 and a molecular weight of 2792.35 g/mol. Its IUPAC name is diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-3,6-diiodobenzoate;4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl 2,3,6-triiodobenzoate.

Molecular Properties

• Compound Name: diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-3,6-diiodobenzoate;4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl 2,3,6-triiodobenzoate
• PubChem CID: 167657543
• Molecular Formula: C77H57F10I11O10S2+2
• Molecular Weight: 2792.35 g/mol
• Exact Mass: 2791.27
• IUPAC Name: diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-3,6-diiodobenzoate;4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl 2,3,6-triiodobenzoate
• SMILES: CC(F)(F)C(OC(=O)c1c(I)ccc(I)c1O)C(F)(F)F.CC(F)(F)C(OCCCCOC(=O)c1c(I)ccc(I)c1I)C(F)(F)F.Ic1cc(I)c(OCCOc2ccc([S+](c3ccccc3)c3ccccc3)cc2)c(I)c1.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1c(I)ccc(I)c1I
• InChI: InChI=1S/C26H20I3O2S.C25H16I3O2S.C15H14F5I3O3.C11H7F5I2O3/c27-19-17-24(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;1-14(16,17)13(15(18,19)20)26-7-3-2-6-25-12(24)10-8(21)4-5-9(22)11(10)23;1-10(12,13)9(11(14,15)16)21-8(20)6-4(17)2-3-5(18)7(6)19/h1-14,17-18H,15-16H2;1-16H;4-5,13H,2-3,6-7H2,1H3;2-3,9,19H,1H3/q2*+1
• InChIKey: RMDWONKMKKJVDL-UHFFFAOYSA-N
• XLogP: 26.25
• TPSA: 126.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2792.35
LogP ≤ 5	26.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-3,6-diiodobenzoate;4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl 2,3,6-triiodobenzoate?

The IUPAC name of diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-3,6-diiodobenzoate;4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl 2,3,6-triiodobenzoate (CID 167657543) is diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-3,6-diiodobenzoate;4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl 2,3,6-triiodobenzoate.

What is the SMILES notation for diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-3,6-diiodobenzoate;4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl 2,3,6-triiodobenzoate?

The canonical SMILES for diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-3,6-diiodobenzoate;4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl 2,3,6-triiodobenzoate is CC(F)(F)C(OC(=O)c1c(I)ccc(I)c1O)C(F)(F)F.CC(F)(F)C(OCCCCOC(=O)c1c(I)ccc(I)c1I)C(F)(F)F.Ic1cc(I)c(OCCOc2ccc([S+](c3ccccc3)c3ccccc3)cc2)c(I)c1.O=C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)c1c(I)ccc(I)c1I.

What is the InChIKey of diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-3,6-diiodobenzoate;4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl 2,3,6-triiodobenzoate?

The InChIKey is RMDWONKMKKJVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20I3O2S.C25H16I3O2S.C15H14F5I3O3.C11H7F5I2O3/c27-19-17-24(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;1-14(16,17)13(15(18,19)20)26-7-3-2-6-25-12(24)10-8(21)4-5-9(22)11(10)23;1-10(12,13)9(11(14,15)16)21-8(20)6-4(17)2-3-5(18)7(6)19/h1-14,17-18H,15-16H2;1-16H;4-5,13H,2-3,6-7H2,1H3;2-3,9,19H,1H3/q2*+1;;.

What are the key properties of diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-3,6-diiodobenzoate;4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl 2,3,6-triiodobenzoate?

diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-3,6-diiodobenzoate;4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl 2,3,6-triiodobenzoate has a molecular weight of 2792.35 g/mol, XLogP of 26.25, 24 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-3,6-diiodobenzoate;4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl 2,3,6-triiodobenzoate is sourced from PubChem (CID 167657543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).