2-[2-[2-[2-[2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol

C20H29F13O6S — CID 175686036

About 2-[2-[2-[2-[2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol

2-[2-[2-[2-[2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol (PubChem CID 175686036) has the molecular formula C20H29F13O6S and a molecular weight of 644.49 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
• PubChem CID: 175686036
• Molecular Formula: C20H29F13O6S
• Molecular Weight: 644.49 g/mol
• Exact Mass: 644.15
• IUPAC Name: 2-[2-[2-[2-[2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
• SMILES: OCCOCCOCCOCCOCCOCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C20H29F13O6S/c21-15(22,16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33)1-13-40-14-12-39-11-10-38-9-8-37-7-6-36-5-4-35-3-2-34/h34H,1-14H2
• InChIKey: VOCCWGUEVZCMEP-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 66.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.49
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol?

The IUPAC name of 2-[2-[2-[2-[2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol (CID 175686036) is 2-[2-[2-[2-[2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol.

What is the SMILES notation for 2-[2-[2-[2-[2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol?

The canonical SMILES for 2-[2-[2-[2-[2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol is OCCOCCOCCOCCOCCOCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 2-[2-[2-[2-[2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol?

The InChIKey is VOCCWGUEVZCMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F13O6S/c21-15(22,16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33)1-13-40-14-12-39-11-10-38-9-8-37-7-6-36-5-4-35-3-2-34/h34H,1-14H2.

What are the key properties of 2-[2-[2-[2-[2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol?

2-[2-[2-[2-[2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol has a molecular weight of 644.49 g/mol, XLogP of 4.92, 24 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol is sourced from PubChem (CID 175686036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).