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-(4-iodophenoxy)phenyl]-diphenylsulfanium);methane

C104H84F4I6N4O20S2+2 — CID 165045718

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-(4-iodophenoxy)phenyl]-diphenylsulfanium);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-(4-iodophenoxy)phenyl]-diphenylsulfanium);methane (PubChem CID 165045718) has the molecular formula C104H84F4I6N4O20S2+2 and a molecular weight of 2611.37 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-(4-iodophenoxy)phenyl]-diphenylsulfanium);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-(4-iodophenoxy)phenyl]-diphenylsulfanium);methane
• PubChem CID: 165045718
• Molecular Formula: C104H84F4I6N4O20S2+2
• Molecular Weight: 2611.37 g/mol
• Exact Mass: 2609.93
• 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-(4-iodophenoxy)phenyl]-diphenylsulfanium);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.Ic1ccc(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.Ic1ccc(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.O=C(n1ccnc1)n1ccnc1.Oc1ccc(Oc2cc(I)c(O)c(I)c2)cc1
• InChI: InChI=1S/C24H18F2I2O8.2C24H18IOS.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*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;1-12(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*1-18H;3-8H,2H2,1H3,(H,15,16);1-6,15-16H;1-6H;1H4/q;2*+1
• InChIKey: OVXUXTLYZQMZGZ-UHFFFAOYSA-N
• XLogP: 24.81
• TPSA: 319.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2611.37
LogP ≤ 5	24.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

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-(4-iodophenoxy)phenyl]-diphenylsulfanium);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-(4-iodophenoxy)phenyl]-diphenylsulfanium);methane (CID 165045718) 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-(4-iodophenoxy)phenyl]-diphenylsulfanium);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-(4-iodophenoxy)phenyl]-diphenylsulfanium);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-(4-iodophenoxy)phenyl]-diphenylsulfanium);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.Ic1ccc(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.Ic1ccc(Oc2ccc([S+](c3ccccc3)c3ccccc3)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-(4-iodophenoxy)phenyl]-diphenylsulfanium);methane?

The InChIKey is OVXUXTLYZQMZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2I2O8.2C24H18IOS.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*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;1-12(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*1-18H;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-(4-iodophenoxy)phenyl]-diphenylsulfanium);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-(4-iodophenoxy)phenyl]-diphenylsulfanium);methane has a molecular weight of 2611.37 g/mol, XLogP of 24.81, 21 rotatable bonds, 4 hydrogen bond donors, and 23 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-(4-iodophenoxy)phenyl]-diphenylsulfanium);methane is sourced from PubChem (CID 165045718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).