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-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane

C84H64F16I6N4O16S2+2 — CID 165025601

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-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);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-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane (PubChem CID 165025601) has the molecular formula C84H64F16I6N4O16S2+2 and a molecular weight of 2514.97 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-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);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-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane
• PubChem CID: 165025601
• Molecular Formula: C84H64F16I6N4O16S2+2
• Molecular Weight: 2514.97 g/mol
• Exact Mass: 2513.78
• 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-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane
• SMILES: C.CC(F)(F)C(=O)O.CC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)Oc1cc(I)c(O)cc1I.FC(F)(F)c1ccc([S+](c2ccc(I)cc2)c2ccc(C(F)(F)F)cc2)cc1.FC(F)(F)c1ccc([S+](c2ccc(I)cc2)c2ccc(C(F)(F)F)cc2)cc1.O=C(Oc1cc(I)c(O)cc1I)C1C2CC3C(OC(=O)C31)C2O.O=C(n1ccnc1)n1ccnc1
• InChI: InChI=1S/2C20H12F6IS.C18H14F2I2O7.C15H12I2O6.C7H6N4O.C3H4F2O2.CH4/c2*21-19(22,23)13-1-7-16(8-2-13)28(18-11-5-15(27)6-12-18)17-9-3-14(4-10-17)20(24,25)26;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*1-12H;3-6,11-14,23H,2H2,1H3;2-5,10-13,18-19H,1H2;1-6H;1H3,(H,6,7);1H4/q2*+1
• InChIKey: LVJRDTUXYGVXLD-UHFFFAOYSA-N
• XLogP: 21.36
• TPSA: 282.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2514.97
LogP ≤ 5	21.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);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-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane (CID 165025601) 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-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);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-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);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-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane is C.CC(F)(F)C(=O)O.CC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)Oc1cc(I)c(O)cc1I.FC(F)(F)c1ccc([S+](c2ccc(I)cc2)c2ccc(C(F)(F)F)cc2)cc1.FC(F)(F)c1ccc([S+](c2ccc(I)cc2)c2ccc(C(F)(F)F)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-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane?

The InChIKey is LVJRDTUXYGVXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H12F6IS.C18H14F2I2O7.C15H12I2O6.C7H6N4O.C3H4F2O2.CH4/c2*21-19(22,23)13-1-7-16(8-2-13)28(18-11-5-15(27)6-12-18)17-9-3-14(4-10-17)20(24,25)26;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*1-12H;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-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);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-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane has a molecular weight of 2514.97 g/mol, XLogP of 21.36, 13 rotatable bonds, 4 hydrogen bond donors, and 19 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-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane is sourced from PubChem (CID 165025601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).