2-[[1-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propoxy]-3-[2-(oxiran-2-yl)ethoxy]propan-2-yl]oxymethyl]oxetane

C20H29F9O5S — CID 154967503

About 2-[[1-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propoxy]-3-[2-(oxiran-2-yl)ethoxy]propan-2-yl]oxymethyl]oxetane

2-[[1-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propoxy]-3-[2-(oxiran-2-yl)ethoxy]propan-2-yl]oxymethyl]oxetane (PubChem CID 154967503) has the molecular formula C20H29F9O5S and a molecular weight of 552.50 g/mol. Its IUPAC name is 2-[[1-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propoxy]-3-[2-(oxiran-2-yl)ethoxy]propan-2-yl]oxymethyl]oxetane.

Molecular Properties

• Compound Name: 2-[[1-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propoxy]-3-[2-(oxiran-2-yl)ethoxy]propan-2-yl]oxymethyl]oxetane
• PubChem CID: 154967503
• Molecular Formula: C20H29F9O5S
• Molecular Weight: 552.50 g/mol
• Exact Mass: 552.16
• IUPAC Name: 2-[[1-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propoxy]-3-[2-(oxiran-2-yl)ethoxy]propan-2-yl]oxymethyl]oxetane
• SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSCCCOCC(COCCC1CO1)OCC1CCO1
• InChI: InChI=1S/C20H29F9O5S/c21-17(22,18(23,24)19(25,26)20(27,28)29)4-9-35-8-1-5-30-10-16(34-12-14-3-7-32-14)11-31-6-2-15-13-33-15/h14-16H,1-13H2
• InChIKey: DLROWVFLBRMPIH-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 49.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.50
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propoxy]-3-[2-(oxiran-2-yl)ethoxy]propan-2-yl]oxymethyl]oxetane?

The IUPAC name of 2-[[1-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propoxy]-3-[2-(oxiran-2-yl)ethoxy]propan-2-yl]oxymethyl]oxetane (CID 154967503) is 2-[[1-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propoxy]-3-[2-(oxiran-2-yl)ethoxy]propan-2-yl]oxymethyl]oxetane.

What is the SMILES notation for 2-[[1-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propoxy]-3-[2-(oxiran-2-yl)ethoxy]propan-2-yl]oxymethyl]oxetane?

The canonical SMILES for 2-[[1-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propoxy]-3-[2-(oxiran-2-yl)ethoxy]propan-2-yl]oxymethyl]oxetane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSCCCOCC(COCCC1CO1)OCC1CCO1.

What is the InChIKey of 2-[[1-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propoxy]-3-[2-(oxiran-2-yl)ethoxy]propan-2-yl]oxymethyl]oxetane?

The InChIKey is DLROWVFLBRMPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F9O5S/c21-17(22,18(23,24)19(25,26)20(27,28)29)4-9-35-8-1-5-30-10-16(34-12-14-3-7-32-14)11-31-6-2-15-13-33-15/h14-16H,1-13H2.

What are the key properties of 2-[[1-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propoxy]-3-[2-(oxiran-2-yl)ethoxy]propan-2-yl]oxymethyl]oxetane?

2-[[1-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propoxy]-3-[2-(oxiran-2-yl)ethoxy]propan-2-yl]oxymethyl]oxetane has a molecular weight of 552.50 g/mol, XLogP of 4.96, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)propoxy]-3-[2-(oxiran-2-yl)ethoxy]propan-2-yl]oxymethyl]oxetane is sourced from PubChem (CID 154967503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).