2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-hydroxy-2,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-hydroxy-2,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);methane

C92H76F4I6N4O18S2+2 — CID 165095707

About 2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-hydroxy-2,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-hydroxy-2,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);methane

2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-hydroxy-2,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-hydroxy-2,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);methane (PubChem CID 165095707) has the molecular formula C92H76F4I6N4O18S2+2 and a molecular weight of 2427.18 g/mol. Its IUPAC name is 2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-hydroxy-2,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-hydroxy-2,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);methane.

Molecular Properties

• Compound Name: 2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-hydroxy-2,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-hydroxy-2,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);methane
• PubChem CID: 165095707
• Molecular Formula: C92H76F4I6N4O18S2+2
• Molecular Weight: 2427.18 g/mol
• Exact Mass: 2425.88
• IUPAC Name: 2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-hydroxy-2,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-hydroxy-2,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);methane
• SMILES: C.CC(F)(F)C(=O)O.CC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)Oc1cc(I)c(O)cc1I.Ic1ccc(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.Ic1ccc(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.O=C(Oc1cc(I)c(O)cc1I)C1C2CC3C(OC(=O)C31)C2O.O=C(n1ccnc1)n1ccnc1
• InChI: InChI=1S/2C24H18IOS.C18H14F2I2O7.C15H12I2O6.C7H6N4O.C3H4F2O2.CH4/c2*25-19-11-13-20(14-12-19)26-21-15-17-24(18-16-21)27(22-7-3-1-4-8-22)23-9-5-2-6-10-23;1-18(19,20)17(26)29-14-6-2-5-12(16(25)28-13(5)14)11(6)15(24)27-10-4-7(21)9(23)3-8(10)22;16-6-3-9(7(17)2-8(6)18)22-14(20)10-4-1-5-11(10)15(21)23-13(5)12(4)19;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-3(4,5)2(6)7;/h2*1-18H;3-6,11-14,23H,2H2,1H3;2-5,10-13,18-19H,1H2;1-6H;1H3,(H,6,7);1H4/q2*+1
• InChIKey: XLUNWMLSXQRLGE-UHFFFAOYSA-N
• XLogP: 20.87
• TPSA: 300.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2427.18
LogP ≤ 5	20.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

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-hydroxy-2,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-hydroxy-2,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);methane?

The IUPAC name of 2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-hydroxy-2,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-hydroxy-2,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);methane (CID 165095707) is 2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-hydroxy-2,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-hydroxy-2,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);methane.

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

The canonical SMILES for 2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-hydroxy-2,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-hydroxy-2,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);methane is C.CC(F)(F)C(=O)O.CC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)Oc1cc(I)c(O)cc1I.Ic1ccc(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.Ic1ccc(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.O=C(Oc1cc(I)c(O)cc1I)C1C2CC3C(OC(=O)C31)C2O.O=C(n1ccnc1)n1ccnc1.

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

The InChIKey is XLUNWMLSXQRLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H18IOS.C18H14F2I2O7.C15H12I2O6.C7H6N4O.C3H4F2O2.CH4/c2*25-19-11-13-20(14-12-19)26-21-15-17-24(18-16-21)27(22-7-3-1-4-8-22)23-9-5-2-6-10-23;1-18(19,20)17(26)29-14-6-2-5-12(16(25)28-13(5)14)11(6)15(24)27-10-4-7(21)9(23)3-8(10)22;16-6-3-9(7(17)2-8(6)18)22-14(20)10-4-1-5-11(10)15(21)23-13(5)12(4)19;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-3(4,5)2(6)7;/h2*1-18H;3-6,11-14,23H,2H2,1H3;2-5,10-13,18-19H,1H2;1-6H;1H3,(H,6,7);1H4/q2*+1;;;;;.

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

2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-hydroxy-2,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-hydroxy-2,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);methane has a molecular weight of 2427.18 g/mol, XLogP of 20.87, 17 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-hydroxy-2,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-hydroxy-2,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);methane is sourced from PubChem (CID 165095707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).