2-[2-[2-[2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethyl 1,1,2,2,2-pentafluoroethanesulfonate

C12H16F10O9S2 — CID 159550100

IUPAC2-[2-[2-[2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethyl 1,1,2,2,2-pentafluoroethanesulfonate
SMILESO=S(=O)(OCCOCCOCCOCCOS(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H16F10O9S2/c13-9(14,15)11(19,20)32(23,24)30-7-5-28-3-1-27-2-4-29-6-8-31-33(25,26)12(21,22)10(16,17)18/h1-8H2
InChIKeyMFGWNPDEYBSDJG-UHFFFAOYSA-N
MW558.37 g/mol
LogP2.04
Rot. Bonds16

About 2-[2-[2-[2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethyl 1,1,2,2,2-pentafluoroethanesulfonate

2-[2-[2-[2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethyl 1,1,2,2,2-pentafluoroethanesulfonate (PubChem CID 159550100) has the molecular formula C12H16F10O9S2 and a molecular weight of 558.37 g/mol. Its IUPAC name is 2-[2-[2-[2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethyl 1,1,2,2,2-pentafluoroethanesulfonate.

Molecular Properties

Compound Name2-[2-[2-[2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethyl 1,1,2,2,2-pentafluoroethanesulfonate
PubChem CID159550100
Molecular FormulaC12H16F10O9S2
Molecular Weight558.37 g/mol
Exact Mass558.01
IUPAC Name2-[2-[2-[2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethyl 1,1,2,2,2-pentafluoroethanesulfonate
SMILESO=S(=O)(OCCOCCOCCOCCOS(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H16F10O9S2/c13-9(14,15)11(19,20)32(23,24)30-7-5-28-3-1-27-2-4-29-6-8-31-33(25,26)12(21,22)10(16,17)18/h1-8H2
InChIKeyMFGWNPDEYBSDJG-UHFFFAOYSA-N
XLogP2.04
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.37
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_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-(1,1,2,2,2-pentafluoroethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethyl 1,1,2,2,2-pentafluoroethanesulfonate?
The IUPAC name of 2-[2-[2-[2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethyl 1,1,2,2,2-pentafluoroethanesulfonate (CID 159550100) is 2-[2-[2-[2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethyl 1,1,2,2,2-pentafluoroethanesulfonate.
What is the SMILES notation for 2-[2-[2-[2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethyl 1,1,2,2,2-pentafluoroethanesulfonate?
The canonical SMILES for 2-[2-[2-[2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethyl 1,1,2,2,2-pentafluoroethanesulfonate is O=S(=O)(OCCOCCOCCOCCOS(=O)(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[2-[2-[2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethyl 1,1,2,2,2-pentafluoroethanesulfonate?
The InChIKey is MFGWNPDEYBSDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F10O9S2/c13-9(14,15)11(19,20)32(23,24)30-7-5-28-3-1-27-2-4-29-6-8-31-33(25,26)12(21,22)10(16,17)18/h1-8H2.
What are the key properties of 2-[2-[2-[2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethyl 1,1,2,2,2-pentafluoroethanesulfonate?
2-[2-[2-[2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethyl 1,1,2,2,2-pentafluoroethanesulfonate has a molecular weight of 558.37 g/mol, XLogP of 2.04, 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-(1,1,2,2,2-pentafluoroethylsulfonyloxy)ethoxy]ethoxy]ethoxy]ethyl 1,1,2,2,2-pentafluoroethanesulfonate is sourced from PubChem (CID 159550100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).