tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-2-adamantyl) 2,2-difluoropropanoate

C122H139F6O18S3+3 — CID 157265636

About tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-2-adamantyl) 2,2-difluoropropanoate

tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-2-adamantyl) 2,2-difluoropropanoate (PubChem CID 157265636) has the molecular formula C122H139F6O18S3+3 and a molecular weight of 2103.62 g/mol. Its IUPAC name is tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-2-adamantyl) 2,2-difluoropropanoate.

Molecular Properties

• Compound Name: tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-2-adamantyl) 2,2-difluoropropanoate
• PubChem CID: 157265636
• Molecular Formula: C122H139F6O18S3+3
• Molecular Weight: 2103.62 g/mol
• Exact Mass: 2101.90
• IUPAC Name: tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-2-adamantyl) 2,2-difluoropropanoate
• SMILES: CC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1(C)C2CC3CC(C2)CC1C3.CC(F)(F)C(=O)OC1C2CC3CC(C2)C(=O)C1C3.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/3C24H25O2S.C23H28F2O6.C14H20F2O3.C13H16F2O3/c3*1-4-24(2,3)23(25)26-19-15-17-22(18-16-19)27(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-22(11-4-9-3-10(6-11)7-12(22)5-9)31-20(27)16-14-8-13-15(16)19(26)29-17(13)18(14)30-21(28)23(2,24)25;1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-13(14,15)12(17)18-11-8-3-6-2-7(5-8)10(16)9(11)4-6/h3*5-18H,4H2,1-3H3;9-18H,3-8H2,1-2H3;9-10,18H,2-8H2,1H3;6-9,11H,2-5H2,1H3/q3*+1
• InChIKey: AXYQLNVGIOGSRC-UHFFFAOYSA-N
• XLogP: 26.19
• TPSA: 247.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2103.62
LogP ≤ 5	26.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-2-adamantyl) 2,2-difluoropropanoate?

The IUPAC name of tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-2-adamantyl) 2,2-difluoropropanoate (CID 157265636) is tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-2-adamantyl) 2,2-difluoropropanoate.

What is the SMILES notation for tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-2-adamantyl) 2,2-difluoropropanoate?

The canonical SMILES for tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-2-adamantyl) 2,2-difluoropropanoate is CC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1(C)C2CC3CC(C2)CC1C3.CC(F)(F)C(=O)OC1C2CC3CC(C2)C(=O)C1C3.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-2-adamantyl) 2,2-difluoropropanoate?

The InChIKey is AXYQLNVGIOGSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C24H25O2S.C23H28F2O6.C14H20F2O3.C13H16F2O3/c3*1-4-24(2,3)23(25)26-19-15-17-22(18-16-19)27(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-22(11-4-9-3-10(6-11)7-12(22)5-9)31-20(27)16-14-8-13-15(16)19(26)29-17(13)18(14)30-21(28)23(2,24)25;1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-13(14,15)12(17)18-11-8-3-6-2-7(5-8)10(16)9(11)4-6/h3*5-18H,4H2,1-3H3;9-18H,3-8H2,1-2H3;9-10,18H,2-8H2,1H3;6-9,11H,2-5H2,1H3/q3*+1;;;.

What are the key properties of tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-2-adamantyl) 2,2-difluoropropanoate?

tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-2-adamantyl) 2,2-difluoropropanoate has a molecular weight of 2103.62 g/mol, XLogP of 26.19, 27 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-2-adamantyl) 2,2-difluoropropanoate is sourced from PubChem (CID 157265636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).