3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;2-carboxyphenolate;5-cyclohexyloxy-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;tris(triphenylsulfanium)

C85H78F8O10S3 — CID 165051625

About 3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;2-carboxyphenolate;5-cyclohexyloxy-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;tris(triphenylsulfanium)

3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;2-carboxyphenolate;5-cyclohexyloxy-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;tris(triphenylsulfanium) (PubChem CID 165051625) has the molecular formula C85H78F8O10S3 and a molecular weight of 1507.73 g/mol. Its IUPAC name is 3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;2-carboxyphenolate;5-cyclohexyloxy-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;tris(triphenylsulfanium).

Molecular Properties

• Compound Name: 3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;2-carboxyphenolate;5-cyclohexyloxy-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;tris(triphenylsulfanium)
• PubChem CID: 165051625
• Molecular Formula: C85H78F8O10S3
• Molecular Weight: 1507.73 g/mol
• Exact Mass: 1506.46
• IUPAC Name: 3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;2-carboxyphenolate;5-cyclohexyloxy-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;tris(triphenylsulfanium)
• SMILES: O=C(O)c1ccccc1[O-].O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(=O)OC1CCCCC1.O=C([O-])C(F)(F)C(O)C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/3C18H15S.C13H18F2O3.C11H12F6O4.C7H6O3/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,11(17)18)10(16)12-4-7-1-8(5-12)3-9(2-7)6-12;12-9(13,7(18)19)11(16,17)10(14,15)8(20)21-6-4-2-1-3-5-6;8-6-4-2-1-3-5(6)7(9)10/h3*1-15H;7-10,16H,1-6H2,(H,17,18);6H,1-5H2,(H,18,19);1-4,8H,(H,9,10)/q3*+1;;;/p-3
• InChIKey: PTFGGGQFOUXQQY-UHFFFAOYSA-K
• XLogP: 17.27
• TPSA: 187.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1507.73
LogP ≤ 5	17.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;2-carboxyphenolate;5-cyclohexyloxy-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;tris(triphenylsulfanium)?

The IUPAC name of 3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;2-carboxyphenolate;5-cyclohexyloxy-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;tris(triphenylsulfanium) (CID 165051625) is 3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;2-carboxyphenolate;5-cyclohexyloxy-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;tris(triphenylsulfanium).

What is the SMILES notation for 3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;2-carboxyphenolate;5-cyclohexyloxy-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;tris(triphenylsulfanium)?

The canonical SMILES for 3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;2-carboxyphenolate;5-cyclohexyloxy-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;tris(triphenylsulfanium) is O=C(O)c1ccccc1[O-].O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(=O)OC1CCCCC1.O=C([O-])C(F)(F)C(O)C12CC3CC(CC(C3)C1)C2.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-hydroxypropanoate;2-carboxyphenolate;5-cyclohexyloxy-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;tris(triphenylsulfanium)?

The InChIKey is PTFGGGQFOUXQQY-UHFFFAOYSA-K. The full InChI is InChI=1S/3C18H15S.C13H18F2O3.C11H12F6O4.C7H6O3/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,11(17)18)10(16)12-4-7-1-8(5-12)3-9(2-7)6-12;12-9(13,7(18)19)11(16,17)10(14,15)8(20)21-6-4-2-1-3-5-6;8-6-4-2-1-3-5(6)7(9)10/h3*1-15H;7-10,16H,1-6H2,(H,17,18);6H,1-5H2,(H,18,19);1-4,8H,(H,9,10)/q3*+1;;;/p-3.

What are the key properties of 3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;2-carboxyphenolate;5-cyclohexyloxy-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;tris(triphenylsulfanium)?

3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;2-carboxyphenolate;5-cyclohexyloxy-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;tris(triphenylsulfanium) has a molecular weight of 1507.73 g/mol, XLogP of 17.27, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;2-carboxyphenolate;5-cyclohexyloxy-2,2,3,3,4,4-hexafluoro-5-oxopentanoate;tris(triphenylsulfanium) is sourced from PubChem (CID 165051625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).