2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-difluoropropyl 5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;bis(triphenylsulfanium)

C74H88F4O13S2+2 — CID 157068726

About 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-difluoropropyl 5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;bis(triphenylsulfanium)

2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-difluoropropyl 5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;bis(triphenylsulfanium) (PubChem CID 157068726) has the molecular formula C74H88F4O13S2+2 and a molecular weight of 1325.63 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-difluoropropyl 5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-difluoropropyl 5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;bis(triphenylsulfanium)
• PubChem CID: 157068726
• Molecular Formula: C74H88F4O13S2+2
• Molecular Weight: 1325.63 g/mol
• Exact Mass: 1324.56
• IUPAC Name: 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-difluoropropyl 5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;bis(triphenylsulfanium)
• SMILES: CC(F)(F)COC(=O)C12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C1(OCC(CO)(CO)CO1)C(C3)C2.OCC(CO)(CO)CO.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C19H28F2O6.2C18H15S.C14H18F2O3.C5H12O4/c1-16(20,21)9-25-15(24)18-4-12-2-13(5-18)19(14(3-12)6-18)26-10-17(7-22,8-23)11-27-19;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(15,16)7-19-12(18)14-4-8-2-9(5-14)11(17)10(3-8)6-14;6-1-5(2-7,3-8)4-9/h12-14,22-23H,2-11H2,1H3;2*1-15H;8-10H,2-7H2,1H3;6-9H,1-4H2/q;2*+1
• InChIKey: ACEIIVMYOWTKRI-UHFFFAOYSA-N
• XLogP: 11.81
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1325.63
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-difluoropropyl 5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;bis(triphenylsulfanium)?

The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-difluoropropyl 5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;bis(triphenylsulfanium) (CID 157068726) is 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-difluoropropyl 5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;bis(triphenylsulfanium).

What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-difluoropropyl 5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;bis(triphenylsulfanium)?

The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-difluoropropyl 5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;bis(triphenylsulfanium) is CC(F)(F)COC(=O)C12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(C1)C1(OCC(CO)(CO)CO1)C(C3)C2.OCC(CO)(CO)CO.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-difluoropropyl 5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;bis(triphenylsulfanium)?

The InChIKey is ACEIIVMYOWTKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2O6.2C18H15S.C14H18F2O3.C5H12O4/c1-16(20,21)9-25-15(24)18-4-12-2-13(5-18)19(14(3-12)6-18)26-10-17(7-22,8-23)11-27-19;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(15,16)7-19-12(18)14-4-8-2-9(5-14)11(17)10(3-8)6-14;6-1-5(2-7,3-8)4-9/h12-14,22-23H,2-11H2,1H3;2*1-15H;8-10H,2-7H2,1H3;6-9H,1-4H2/q;2*+1;;.

What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-difluoropropyl 5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;bis(triphenylsulfanium)?

2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-difluoropropyl 5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;bis(triphenylsulfanium) has a molecular weight of 1325.63 g/mol, XLogP of 11.81, 18 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-difluoropropyl 5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;bis(triphenylsulfanium) is sourced from PubChem (CID 157068726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).