2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-iodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-iodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium);iodide

C79H68F4I3N4O14S2+ — CID 165036968

About 2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-iodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-iodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium);iodide

2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-iodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-iodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium);iodide (PubChem CID 165036968) has the molecular formula C79H68F4I3N4O14S2+ and a molecular weight of 1818.26 g/mol. Its IUPAC name is 2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-iodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-iodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium);iodide.

Molecular Properties

• Compound Name: 2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-iodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-iodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium);iodide
• PubChem CID: 165036968
• Molecular Formula: C79H68F4I3N4O14S2+
• Molecular Weight: 1818.26 g/mol
• Exact Mass: 1817.12
• IUPAC Name: 2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-iodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-iodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium);iodide
• SMILES: CC(F)(F)C(=O)O.CC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)Oc1ccc(I)cc1.O=C(Oc1ccc(I)cc1)C1C2CC3C(OC(=O)C31)C2O.O=C(n1ccnc1)n1ccnc1.[I-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C18H15F2IO6.2C18H15S.C15H13IO5.C7H6N4O.C3H4F2O2.HI/c1-18(19,20)17(24)27-14-10-6-9-12(16(23)26-13(9)14)11(10)15(22)25-8-4-2-7(21)3-5-8;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-6-1-3-7(4-2-6)20-14(18)10-8-5-9-11(10)15(19)21-13(9)12(8)17;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-3(4,5)2(6)7;/h2-5,9-14H,6H2,1H3;2*1-15H;1-4,8-13,17H,5H2;1-6H;1H3,(H,6,7);1H/q;2*+1;;;;/p-1
• InChIKey: NRSALCVBSWHODI-UHFFFAOYSA-M
• XLogP: 11.83
• TPSA: 241.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1818.26
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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 2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-iodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-iodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium);iodide?

The IUPAC name of 2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-iodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-iodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium);iodide (CID 165036968) is 2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-iodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-iodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium);iodide.

What is the SMILES notation for 2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-iodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-iodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium);iodide?

The canonical SMILES for 2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-iodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-iodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium);iodide is CC(F)(F)C(=O)O.CC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)Oc1ccc(I)cc1.O=C(Oc1ccc(I)cc1)C1C2CC3C(OC(=O)C31)C2O.O=C(n1ccnc1)n1ccnc1.[I-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-iodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-iodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium);iodide?

The InChIKey is NRSALCVBSWHODI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15F2IO6.2C18H15S.C15H13IO5.C7H6N4O.C3H4F2O2.HI/c1-18(19,20)17(24)27-14-10-6-9-12(16(23)26-13(9)14)11(10)15(22)25-8-4-2-7(21)3-5-8;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-6-1-3-7(4-2-6)20-14(18)10-8-5-9-11(10)15(19)21-13(9)12(8)17;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-3(4,5)2(6)7;/h2-5,9-14H,6H2,1H3;2*1-15H;1-4,8-13,17H,5H2;1-6H;1H3,(H,6,7);1H/q;2*+1;;;;/p-1.

What are the key properties of 2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-iodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-iodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium);iodide?

2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-iodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-iodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium);iodide has a molecular weight of 1818.26 g/mol, XLogP of 11.83, 13 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-iodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-iodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium);iodide is sourced from PubChem (CID 165036968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).