2-[3-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)propoxymethyl]oxirane

C14H14F14O2S — CID 88667499

About 2-[3-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)propoxymethyl]oxirane

2-[3-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)propoxymethyl]oxirane (PubChem CID 88667499) has the molecular formula C14H14F14O2S and a molecular weight of 512.30 g/mol. Its IUPAC name is 2-[3-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)propoxymethyl]oxirane.

Molecular Properties

• Compound Name: 2-[3-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)propoxymethyl]oxirane
• PubChem CID: 88667499
• Molecular Formula: C14H14F14O2S
• Molecular Weight: 512.30 g/mol
• Exact Mass: 512.05
• IUPAC Name: 2-[3-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)propoxymethyl]oxirane
• SMILES: FC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)SCCCOCC1CO1
• InChI: InChI=1S/C14H14F14O2S/c15-8(31-3-1-2-29-5-7-6-30-7)4-9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)28/h7-8H,1-6H2
• InChIKey: JJIUHHWGMQMXGQ-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 21.76 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.30
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-[3-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)propoxymethyl]oxirane?

The IUPAC name of 2-[3-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)propoxymethyl]oxirane (CID 88667499) is 2-[3-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)propoxymethyl]oxirane.

What is the SMILES notation for 2-[3-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)propoxymethyl]oxirane?

The canonical SMILES for 2-[3-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)propoxymethyl]oxirane is FC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)SCCCOCC1CO1.

What is the InChIKey of 2-[3-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)propoxymethyl]oxirane?

The InChIKey is JJIUHHWGMQMXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F14O2S/c15-8(31-3-1-2-29-5-7-6-30-7)4-9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)28/h7-8H,1-6H2.

What are the key properties of 2-[3-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)propoxymethyl]oxirane?

2-[3-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)propoxymethyl]oxirane has a molecular weight of 512.30 g/mol, XLogP of 5.95, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooctylsulfanyl)propoxymethyl]oxirane is sourced from PubChem (CID 88667499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).