3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tris([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);tris((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);1,1,1,3,3-pentafluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate;3-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)adamantane-1-carboxylic acid

C216H194F36I6O28S6+6 — CID 165084355

About 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tris([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);tris((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);1,1,1,3,3-pentafluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate;3-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)adamantane-1-carboxylic acid

3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tris([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);tris((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);1,1,1,3,3-pentafluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate;3-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)adamantane-1-carboxylic acid (PubChem CID 165084355) has the molecular formula C216H194F36I6O28S6+6 and a molecular weight of 4875.65 g/mol. Its IUPAC name is 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tris([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);tris((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);1,1,1,3,3-pentafluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate;3-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)adamantane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tris([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);tris((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);1,1,1,3,3-pentafluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate;3-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)adamantane-1-carboxylic acid
• PubChem CID: 165084355
• Molecular Formula: C216H194F36I6O28S6+6
• Molecular Weight: 4875.65 g/mol
• Exact Mass: 4872.57
• IUPAC Name: 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tris([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);tris((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);1,1,1,3,3-pentafluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate;3-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)adamantane-1-carboxylic acid
• SMILES: CC(F)(F)C(=O)OC12CC3CC(C1)CC(C(=O)O)(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)O)(C3)C2.CC(F)(F)C(=O)OC1C2OC(=O)C3C2OC1C3C(=O)O.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(OC(=O)C12CC3CC(CC(C(=O)O)(C3)C1)C2)C(F)(F)F.CC(F)(F)C(OC(=O)C12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F.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.FC(F)(F)c1ccc([S+](c2ccc(I)cc2)c2ccc(C(F)(F)F)cc2)cc1.Ic1ccc(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.Ic1ccc(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.Ic1ccc(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1
• InChI: InChI=1S/3C24H18IOS.3C20H12F6IS.C16H19F5O4.C15H19F5O3.2C14H18F2O4.C14H20F2O3.C11H10F2O7/c3*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;3*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;1-13(17,18)10(16(19,20)21)25-12(24)15-5-8-2-9(6-15)4-14(3-8,7-15)11(22)23;1-12(16,17)10(15(18,19)20)23-11(21)13-3-8-2-9(4-13)6-14(22,5-8)7-13;1-12(15,16)11(19)20-14-5-8-2-9(6-14)4-13(3-8,7-14)10(17)18;1-13(15,16)12(19)20-10-8-2-7-3-9(10)6-14(4-7,5-8)11(17)18;1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-11(12,13)10(17)20-7-4-2(8(14)15)3-5(18-4)6(7)19-9(3)16/h3*1-18H;3*1-12H;8-10H,2-7H2,1H3,(H,22,23);8-10,22H,2-7H2,1H3;8-9H,2-7H2,1H3,(H,17,18);7-10H,2-6H2,1H3,(H,17,18);9-10,18H,2-8H2,1H3;2-7H,1H3,(H,14,15)/q6*+1
• InChIKey: VQFJKVJMTGLSBG-UHFFFAOYSA-N
• XLogP: 58.21
• TPSA: 410.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 43
• Heavy Atoms: 292
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4875.65
LogP ≤ 5	58.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tris([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);tris((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);1,1,1,3,3-pentafluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate;3-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)adamantane-1-carboxylic acid?

The IUPAC name of 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tris([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);tris((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);1,1,1,3,3-pentafluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate;3-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)adamantane-1-carboxylic acid (CID 165084355) is 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tris([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);tris((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);1,1,1,3,3-pentafluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate;3-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)adamantane-1-carboxylic acid.

What is the SMILES notation for 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tris([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);tris((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);1,1,1,3,3-pentafluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate;3-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)adamantane-1-carboxylic acid?

The canonical SMILES for 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tris([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);tris((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);1,1,1,3,3-pentafluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate;3-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)adamantane-1-carboxylic acid is CC(F)(F)C(=O)OC12CC3CC(C1)CC(C(=O)O)(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)O)(C3)C2.CC(F)(F)C(=O)OC1C2OC(=O)C3C2OC1C3C(=O)O.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(OC(=O)C12CC3CC(CC(C(=O)O)(C3)C1)C2)C(F)(F)F.CC(F)(F)C(OC(=O)C12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F.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.FC(F)(F)c1ccc([S+](c2ccc(I)cc2)c2ccc(C(F)(F)F)cc2)cc1.Ic1ccc(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.Ic1ccc(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.Ic1ccc(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.

What is the InChIKey of 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tris([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);tris((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);1,1,1,3,3-pentafluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate;3-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)adamantane-1-carboxylic acid?

The InChIKey is VQFJKVJMTGLSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C24H18IOS.3C20H12F6IS.C16H19F5O4.C15H19F5O3.2C14H18F2O4.C14H20F2O3.C11H10F2O7/c3*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;3*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;1-13(17,18)10(16(19,20)21)25-12(24)15-5-8-2-9(6-15)4-14(3-8,7-15)11(22)23;1-12(16,17)10(15(18,19)20)23-11(21)13-3-8-2-9(4-13)6-14(22,5-8)7-13;1-12(15,16)11(19)20-14-5-8-2-9(6-14)4-13(3-8,7-14)10(17)18;1-13(15,16)12(19)20-10-8-2-7-3-9(10)6-14(4-7,5-8)11(17)18;1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-11(12,13)10(17)20-7-4-2(8(14)15)3-5(18-4)6(7)19-9(3)16/h3*1-18H;3*1-12H;8-10H,2-7H2,1H3,(H,22,23);8-10,22H,2-7H2,1H3;8-9H,2-7H2,1H3,(H,17,18);7-10H,2-6H2,1H3,(H,17,18);9-10,18H,2-8H2,1H3;2-7H,1H3,(H,14,15)/q6*+1;;;;;;.

What are the key properties of 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tris([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);tris((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);1,1,1,3,3-pentafluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate;3-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)adamantane-1-carboxylic acid?

3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tris([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);tris((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);1,1,1,3,3-pentafluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate;3-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)adamantane-1-carboxylic acid has a molecular weight of 4875.65 g/mol, XLogP of 58.21, 43 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylic acid;2-(2,2-difluoropropanoyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tris([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);tris((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);1,1,1,3,3-pentafluorobutan-2-yl 3-hydroxyadamantane-1-carboxylate;3-(1,1,1,3,3-pentafluorobutan-2-yloxycarbonyl)adamantane-1-carboxylic acid is sourced from PubChem (CID 165084355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).