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

C129H165F6O18S3+3 — CID 157195379

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

tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;(2-methyl-1-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate (PubChem CID 157195379) has the molecular formula C129H165F6O18S3+3 and a molecular weight of 2213.91 g/mol. Its IUPAC name is tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;(2-methyl-1-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate.

Molecular Properties

• Compound Name: tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;(2-methyl-1-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate
• PubChem CID: 157195379
• Molecular Formula: C129H165F6O18S3+3
• Molecular Weight: 2213.91 g/mol
• Exact Mass: 2212.10
• IUPAC Name: tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;(2-methyl-1-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate
• SMILES: C.C.C.C.C.C.CC(F)(F)C(=O)OCC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC1C2CC3CC(C2)CC1(OC(=O)C1C2CC4C(OC(=O)C41)C2OC(=O)C(C)(F)F)C3.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.C14H18F2O3.6CH4/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;1-9-12-4-10-3-11(5-12)8-23(9,7-10)31-20(27)16-14-6-13-15(16)19(26)29-17(13)18(14)30-21(28)22(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(15,16)12(18)19-7-14-4-8-2-9(5-14)11(17)10(3-8)6-14;;;;;;/h3*5-18H,4H2,1-3H3;9-18H,3-8H2,1-2H3;9-10,18H,2-8H2,1H3;8-10H,2-7H2,1H3;6*1H4/q3*+1
• InChIKey: AQELIDVKNBOODU-UHFFFAOYSA-N
• XLogP: 30.40
• TPSA: 247.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2213.91
LogP ≤ 5	30.40
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;methane;(2-methyl-1-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate?

The IUPAC name of tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;(2-methyl-1-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate (CID 157195379) is tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;(2-methyl-1-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate.

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

The canonical SMILES for tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;(2-methyl-1-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate is C.C.C.C.C.C.CC(F)(F)C(=O)OCC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC1C2CC3CC(C2)CC1(OC(=O)C1C2CC4C(OC(=O)C41)C2OC(=O)C(C)(F)F)C3.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;methane;(2-methyl-1-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate?

The InChIKey is AQELIDVKNBOODU-UHFFFAOYSA-N. The full InChI is InChI=1S/3C24H25O2S.C23H28F2O6.C14H20F2O3.C14H18F2O3.6CH4/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;1-9-12-4-10-3-11(5-12)8-23(9,7-10)31-20(27)16-14-6-13-15(16)19(26)29-17(13)18(14)30-21(28)22(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(15,16)12(18)19-7-14-4-8-2-9(5-14)11(17)10(3-8)6-14;;;;;;/h3*5-18H,4H2,1-3H3;9-18H,3-8H2,1-2H3;9-10,18H,2-8H2,1H3;8-10H,2-7H2,1H3;6*1H4/q3*+1;;;;;;;;;.

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

tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;methane;(2-methyl-1-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate has a molecular weight of 2213.91 g/mol, XLogP of 30.40, 28 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;methane;(2-methyl-1-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate is sourced from PubChem (CID 157195379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).