2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;di(imidazol-1-yl)methanone;[4-(4-hydroxy-3,5-diiodophenoxy)phenyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(4-hydroxyphenoxy)-2,6-diiodophenol;bis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane

C96H72F16I6N4O18S2+2 — CID 164960105

About 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;di(imidazol-1-yl)methanone;[4-(4-hydroxy-3,5-diiodophenoxy)phenyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(4-hydroxyphenoxy)-2,6-diiodophenol;bis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane

2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;di(imidazol-1-yl)methanone;[4-(4-hydroxy-3,5-diiodophenoxy)phenyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(4-hydroxyphenoxy)-2,6-diiodophenol;bis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane (PubChem CID 164960105) has the molecular formula C96H72F16I6N4O18S2+2 and a molecular weight of 2699.17 g/mol. Its IUPAC name is 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;di(imidazol-1-yl)methanone;[4-(4-hydroxy-3,5-diiodophenoxy)phenyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(4-hydroxyphenoxy)-2,6-diiodophenol;bis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane.

Molecular Properties

• Compound Name: 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;di(imidazol-1-yl)methanone;[4-(4-hydroxy-3,5-diiodophenoxy)phenyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(4-hydroxyphenoxy)-2,6-diiodophenol;bis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane
• PubChem CID: 164960105
• Molecular Formula: C96H72F16I6N4O18S2+2
• Molecular Weight: 2699.17 g/mol
• Exact Mass: 2697.83
• IUPAC Name: 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;di(imidazol-1-yl)methanone;[4-(4-hydroxy-3,5-diiodophenoxy)phenyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(4-hydroxyphenoxy)-2,6-diiodophenol;bis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane
• SMILES: C.CC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)O.CC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)Oc1ccc(Oc2cc(I)c(O)c(I)c2)cc1.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(n1ccnc1)n1ccnc1.Oc1ccc(Oc2cc(I)c(O)c(I)c2)cc1
• InChI: InChI=1S/C24H18F2I2O8.2C20H12F6IS.C12H12F2O6.C12H8I2O3.C7H6N4O.CH4/c1-24(25,26)23(32)36-20-13-8-12-17(22(31)35-19(12)20)16(13)21(30)34-10-4-2-9(3-5-10)33-11-6-14(27)18(29)15(28)7-11;2*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;1-12(13,14)11(18)20-8-3-2-4-6(5(3)9(15)16)10(17)19-7(4)8;13-10-5-9(6-11(14)12(10)16)17-8-3-1-7(15)2-4-8;12-7(10-3-1-8-5-10)11-4-2-9-6-11;/h2-7,12-13,16-17,19-20,29H,8H2,1H3;2*1-12H;3-8H,2H2,1H3,(H,15,16);1-6,15-16H;1-6H;1H4/q;2*+1
• InChIKey: BSJSFKXWUVLXDB-UHFFFAOYSA-N
• XLogP: 25.30
• TPSA: 300.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2699.17
LogP ≤ 5	25.30
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-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;di(imidazol-1-yl)methanone;[4-(4-hydroxy-3,5-diiodophenoxy)phenyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(4-hydroxyphenoxy)-2,6-diiodophenol;bis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane?

The IUPAC name of 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;di(imidazol-1-yl)methanone;[4-(4-hydroxy-3,5-diiodophenoxy)phenyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(4-hydroxyphenoxy)-2,6-diiodophenol;bis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane (CID 164960105) is 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;di(imidazol-1-yl)methanone;[4-(4-hydroxy-3,5-diiodophenoxy)phenyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(4-hydroxyphenoxy)-2,6-diiodophenol;bis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane.

What is the SMILES notation for 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;di(imidazol-1-yl)methanone;[4-(4-hydroxy-3,5-diiodophenoxy)phenyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(4-hydroxyphenoxy)-2,6-diiodophenol;bis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane?

The canonical SMILES for 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;di(imidazol-1-yl)methanone;[4-(4-hydroxy-3,5-diiodophenoxy)phenyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(4-hydroxyphenoxy)-2,6-diiodophenol;bis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane is C.CC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)O.CC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)Oc1ccc(Oc2cc(I)c(O)c(I)c2)cc1.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(n1ccnc1)n1ccnc1.Oc1ccc(Oc2cc(I)c(O)c(I)c2)cc1.

What is the InChIKey of 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;di(imidazol-1-yl)methanone;[4-(4-hydroxy-3,5-diiodophenoxy)phenyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(4-hydroxyphenoxy)-2,6-diiodophenol;bis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane?

The InChIKey is BSJSFKXWUVLXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2I2O8.2C20H12F6IS.C12H12F2O6.C12H8I2O3.C7H6N4O.CH4/c1-24(25,26)23(32)36-20-13-8-12-17(22(31)35-19(12)20)16(13)21(30)34-10-4-2-9(3-5-10)33-11-6-14(27)18(29)15(28)7-11;2*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;1-12(13,14)11(18)20-8-3-2-4-6(5(3)9(15)16)10(17)19-7(4)8;13-10-5-9(6-11(14)12(10)16)17-8-3-1-7(15)2-4-8;12-7(10-3-1-8-5-10)11-4-2-9-6-11;/h2-7,12-13,16-17,19-20,29H,8H2,1H3;2*1-12H;3-8H,2H2,1H3,(H,15,16);1-6,15-16H;1-6H;1H4/q;2*+1;;;;.

What are the key properties of 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;di(imidazol-1-yl)methanone;[4-(4-hydroxy-3,5-diiodophenoxy)phenyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(4-hydroxyphenoxy)-2,6-diiodophenol;bis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane?

2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;di(imidazol-1-yl)methanone;[4-(4-hydroxy-3,5-diiodophenoxy)phenyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(4-hydroxyphenoxy)-2,6-diiodophenol;bis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane has a molecular weight of 2699.17 g/mol, XLogP of 25.30, 17 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;di(imidazol-1-yl)methanone;[4-(4-hydroxy-3,5-diiodophenoxy)phenyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(4-hydroxyphenoxy)-2,6-diiodophenol;bis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane is sourced from PubChem (CID 164960105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).