2,2-difluoropropyl 4-(3,3,4,4,4-pentafluorobutanoyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;triphenylsulfanium

C39H40F7O6S+ — CID 158116234

About 2,2-difluoropropyl 4-(3,3,4,4,4-pentafluorobutanoyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;triphenylsulfanium

2,2-difluoropropyl 4-(3,3,4,4,4-pentafluorobutanoyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;triphenylsulfanium (PubChem CID 158116234) has the molecular formula C39H40F7O6S+ and a molecular weight of 769.80 g/mol. Its IUPAC name is 2,2-difluoropropyl 4-(3,3,4,4,4-pentafluorobutanoyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;triphenylsulfanium.

Molecular Properties

• Compound Name: 2,2-difluoropropyl 4-(3,3,4,4,4-pentafluorobutanoyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;triphenylsulfanium
• PubChem CID: 158116234
• Molecular Formula: C39H40F7O6S+
• Molecular Weight: 769.80 g/mol
• Exact Mass: 769.24
• IUPAC Name: 2,2-difluoropropyl 4-(3,3,4,4,4-pentafluorobutanoyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;triphenylsulfanium
• SMILES: CC(F)(F)COC(=O)C12CC3CC(C1)C1(OCC(COC(=O)CC(F)(F)C(F)(F)F)O1)C(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C21H25F7O6.C18H15S/c1-17(22,23)10-32-16(30)18-4-11-2-12(5-18)20(13(3-11)6-18)33-9-14(34-20)8-31-15(29)7-19(24,25)21(26,27)28;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h11-14H,2-10H2,1H3;1-15H/q;+1
• InChIKey: FRAORUOOTWJLJW-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.80
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 2,2-difluoropropyl 4-(3,3,4,4,4-pentafluorobutanoyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;triphenylsulfanium?

The IUPAC name of 2,2-difluoropropyl 4-(3,3,4,4,4-pentafluorobutanoyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;triphenylsulfanium (CID 158116234) is 2,2-difluoropropyl 4-(3,3,4,4,4-pentafluorobutanoyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;triphenylsulfanium.

What is the SMILES notation for 2,2-difluoropropyl 4-(3,3,4,4,4-pentafluorobutanoyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;triphenylsulfanium?

The canonical SMILES for 2,2-difluoropropyl 4-(3,3,4,4,4-pentafluorobutanoyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;triphenylsulfanium is CC(F)(F)COC(=O)C12CC3CC(C1)C1(OCC(COC(=O)CC(F)(F)C(F)(F)F)O1)C(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2,2-difluoropropyl 4-(3,3,4,4,4-pentafluorobutanoyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;triphenylsulfanium?

The InChIKey is FRAORUOOTWJLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F7O6.C18H15S/c1-17(22,23)10-32-16(30)18-4-11-2-12(5-18)20(13(3-11)6-18)33-9-14(34-20)8-31-15(29)7-19(24,25)21(26,27)28;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h11-14H,2-10H2,1H3;1-15H/q;+1.

What are the key properties of 2,2-difluoropropyl 4-(3,3,4,4,4-pentafluorobutanoyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;triphenylsulfanium?

2,2-difluoropropyl 4-(3,3,4,4,4-pentafluorobutanoyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;triphenylsulfanium has a molecular weight of 769.80 g/mol, XLogP of 9.04, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoropropyl 4-(3,3,4,4,4-pentafluorobutanoyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;triphenylsulfanium is sourced from PubChem (CID 158116234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).