2-[2-[2-[2-(2,2,2-trifluoroethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethyl 2,2,2-trifluoroethanesulfonate

C12H20F6O9S2 — CID 159987816

IUPAC2-[2-[2-[2-(2,2,2-trifluoroethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethyl 2,2,2-trifluoroethanesulfonate
SMILESO=S(=O)(CC(F)(F)F)OCCOCCOCCOCCOS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C12H20F6O9S2/c13-11(14,15)9-28(19,20)26-7-5-24-3-1-23-2-4-25-6-8-27-29(21,22)10-12(16,17)18/h1-10H2
InChIKeyOGOFAHJYQMDUAI-UHFFFAOYSA-N
MW486.41 g/mol
LogP0.85
Rot. Bonds16

About 2-[2-[2-[2-(2,2,2-trifluoroethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethyl 2,2,2-trifluoroethanesulfonate

2-[2-[2-[2-(2,2,2-trifluoroethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethyl 2,2,2-trifluoroethanesulfonate (PubChem CID 159987816) has the molecular formula C12H20F6O9S2 and a molecular weight of 486.41 g/mol. Its IUPAC name is 2-[2-[2-[2-(2,2,2-trifluoroethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethyl 2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Name2-[2-[2-[2-(2,2,2-trifluoroethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethyl 2,2,2-trifluoroethanesulfonate
PubChem CID159987816
Molecular FormulaC12H20F6O9S2
Molecular Weight486.41 g/mol
Exact Mass486.05
IUPAC Name2-[2-[2-[2-(2,2,2-trifluoroethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethyl 2,2,2-trifluoroethanesulfonate
SMILESO=S(=O)(CC(F)(F)F)OCCOCCOCCOCCOS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C12H20F6O9S2/c13-11(14,15)9-28(19,20)26-7-5-24-3-1-23-2-4-25-6-8-27-29(21,22)10-12(16,17)18/h1-10H2
InChIKeyOGOFAHJYQMDUAI-UHFFFAOYSA-N
XLogP0.85
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.41
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(2,2,2-trifluoroethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethyl 2,2,2-trifluoroethanesulfonate?
The IUPAC name of 2-[2-[2-[2-(2,2,2-trifluoroethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethyl 2,2,2-trifluoroethanesulfonate (CID 159987816) is 2-[2-[2-[2-(2,2,2-trifluoroethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethyl 2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for 2-[2-[2-[2-(2,2,2-trifluoroethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethyl 2,2,2-trifluoroethanesulfonate?
The canonical SMILES for 2-[2-[2-[2-(2,2,2-trifluoroethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethyl 2,2,2-trifluoroethanesulfonate is O=S(=O)(CC(F)(F)F)OCCOCCOCCOCCOS(=O)(=O)CC(F)(F)F.
What is the InChIKey of 2-[2-[2-[2-(2,2,2-trifluoroethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethyl 2,2,2-trifluoroethanesulfonate?
The InChIKey is OGOFAHJYQMDUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F6O9S2/c13-11(14,15)9-28(19,20)26-7-5-24-3-1-23-2-4-25-6-8-27-29(21,22)10-12(16,17)18/h1-10H2.
What are the key properties of 2-[2-[2-[2-(2,2,2-trifluoroethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethyl 2,2,2-trifluoroethanesulfonate?
2-[2-[2-[2-(2,2,2-trifluoroethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethyl 2,2,2-trifluoroethanesulfonate has a molecular weight of 486.41 g/mol, XLogP of 0.85, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(2,2,2-trifluoroethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethyl 2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 159987816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).