3-(1-adamantyl)-2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanoate;tris(triphenylsulfanium)

C164H125F11I14O24S4 — CID 158198384

About 3-(1-adamantyl)-2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanoate;tris(triphenylsulfanium)

3-(1-adamantyl)-2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanoate;tris(triphenylsulfanium) (PubChem CID 158198384) has the molecular formula C164H125F11I14O24S4 and a molecular weight of 4593.68 g/mol. Its IUPAC name is 3-(1-adamantyl)-2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanoate;tris(triphenylsulfanium).

Molecular Properties

• Compound Name: 3-(1-adamantyl)-2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanoate;tris(triphenylsulfanium)
• PubChem CID: 158198384
• Molecular Formula: C164H125F11I14O24S4
• Molecular Weight: 4593.68 g/mol
• Exact Mass: 4591.39
• IUPAC Name: 3-(1-adamantyl)-2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanoate;tris(triphenylsulfanium)
• SMILES: CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-])c1ccc(I)c(O)c1.O=C(OC(c1cc(I)c(O)c(I)c1)C(F)(F)C(=O)[O-])c1ccc(I)cc1.O=C(OC(c1ccc(O)cc1)C(F)(F)C(=O)[O-])c1cc(I)cc(I)c1I.O=C(OC(c1ccco1)C(F)(F)C(=O)[O-])c1cc(I)cc(I)c1I.O=C([O-])C(COc1c(I)cc(I)cc1I)C(F)(F)F.c1ccc([I+]c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C22H23OS.C20H21F2IO5.3C18H15S.2C16H9F2I3O5.C14H7F2I3O5.C12H10I.C10H6F3I3O3/c1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;21-20(22,18(26)27)17(28-16(25)13-1-2-14(23)15(24)6-13)19-7-10-3-11(8-19)5-12(4-10)9-19;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-16(18,15(24)25)13(8-5-10(20)12(22)11(21)6-8)26-14(23)7-1-3-9(19)4-2-7;17-16(18,15(24)25)13(7-1-3-9(22)4-2-7)26-14(23)10-5-8(19)6-11(20)12(10)21;15-14(16,13(21)22)11(9-2-1-3-23-9)24-12(20)7-4-6(17)5-8(18)10(7)19;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;11-10(12,13)5(9(17)18)3-19-8-6(15)1-4(14)2-7(8)16/h4-17H,1-3H3;1-2,6,10-12,17,24H,3-5,7-9H2,(H,26,27);3*1-15H;2*1-6,13,22H,(H,24,25);1-5,11H,(H,21,22);1-10H;1-2,5H,3H2,(H,17,18)/q+1;;3*+1;;;;+1;/p-5
• InChIKey: GAPSQXFGYBGJMF-UHFFFAOYSA-I
• XLogP: 36.41
• TPSA: 398.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 39
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4593.68
LogP ≤ 5	36.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanoate;tris(triphenylsulfanium)?

The IUPAC name of 3-(1-adamantyl)-2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanoate;tris(triphenylsulfanium) (CID 158198384) is 3-(1-adamantyl)-2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanoate;tris(triphenylsulfanium).

What is the SMILES notation for 3-(1-adamantyl)-2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanoate;tris(triphenylsulfanium)?

The canonical SMILES for 3-(1-adamantyl)-2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanoate;tris(triphenylsulfanium) is CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-])c1ccc(I)c(O)c1.O=C(OC(c1cc(I)c(O)c(I)c1)C(F)(F)C(=O)[O-])c1ccc(I)cc1.O=C(OC(c1ccc(O)cc1)C(F)(F)C(=O)[O-])c1cc(I)cc(I)c1I.O=C(OC(c1ccco1)C(F)(F)C(=O)[O-])c1cc(I)cc(I)c1I.O=C([O-])C(COc1c(I)cc(I)cc1I)C(F)(F)F.c1ccc([I+]c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 3-(1-adamantyl)-2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanoate;tris(triphenylsulfanium)?

The InChIKey is GAPSQXFGYBGJMF-UHFFFAOYSA-I. The full InChI is InChI=1S/C22H23OS.C20H21F2IO5.3C18H15S.2C16H9F2I3O5.C14H7F2I3O5.C12H10I.C10H6F3I3O3/c1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;21-20(22,18(26)27)17(28-16(25)13-1-2-14(23)15(24)6-13)19-7-10-3-11(8-19)5-12(4-10)9-19;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-16(18,15(24)25)13(8-5-10(20)12(22)11(21)6-8)26-14(23)7-1-3-9(19)4-2-7;17-16(18,15(24)25)13(7-1-3-9(22)4-2-7)26-14(23)10-5-8(19)6-11(20)12(10)21;15-14(16,13(21)22)11(9-2-1-3-23-9)24-12(20)7-4-6(17)5-8(18)10(7)19;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;11-10(12,13)5(9(17)18)3-19-8-6(15)1-4(14)2-7(8)16/h4-17H,1-3H3;1-2,6,10-12,17,24H,3-5,7-9H2,(H,26,27);3*1-15H;2*1-6,13,22H,(H,24,25);1-5,11H,(H,21,22);1-10H;1-2,5H,3H2,(H,17,18)/q+1;;3*+1;;;;+1;/p-5.

What are the key properties of 3-(1-adamantyl)-2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanoate;tris(triphenylsulfanium)?

3-(1-adamantyl)-2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanoate;tris(triphenylsulfanium) has a molecular weight of 4593.68 g/mol, XLogP of 36.41, 39 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-adamantyl)-2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanoate;tris(triphenylsulfanium) is sourced from PubChem (CID 158198384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).