2-[2-[1,1-difluoropropoxy(difluoro)methoxy]-2,2-difluoroethoxy]ethyl trifluoromethanesulfonate

C9H11F9O6S — CID 164992454

IUPAC2-[2-[1,1-difluoropropoxy(difluoro)methoxy]-2,2-difluoroethoxy]ethyl trifluoromethanesulfonate
SMILESCCC(F)(F)OC(F)(F)OC(F)(F)COCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H11F9O6S/c1-2-6(10,11)23-9(17,18)24-7(12,13)5-21-3-4-22-25(19,20)8(14,15)16/h2-5H2,1H3
InChIKeyHAZSZKQAROBUBG-UHFFFAOYSA-N
MW418.23 g/mol
LogP3.05
Rot. Bonds11

About 2-[2-[1,1-difluoropropoxy(difluoro)methoxy]-2,2-difluoroethoxy]ethyl trifluoromethanesulfonate

2-[2-[1,1-difluoropropoxy(difluoro)methoxy]-2,2-difluoroethoxy]ethyl trifluoromethanesulfonate (PubChem CID 164992454) has the molecular formula C9H11F9O6S and a molecular weight of 418.23 g/mol. Its IUPAC name is 2-[2-[1,1-difluoropropoxy(difluoro)methoxy]-2,2-difluoroethoxy]ethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-[2-[1,1-difluoropropoxy(difluoro)methoxy]-2,2-difluoroethoxy]ethyl trifluoromethanesulfonate
PubChem CID164992454
Molecular FormulaC9H11F9O6S
Molecular Weight418.23 g/mol
Exact Mass418.01
IUPAC Name2-[2-[1,1-difluoropropoxy(difluoro)methoxy]-2,2-difluoroethoxy]ethyl trifluoromethanesulfonate
SMILESCCC(F)(F)OC(F)(F)OC(F)(F)COCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H11F9O6S/c1-2-6(10,11)23-9(17,18)24-7(12,13)5-21-3-4-22-25(19,20)8(14,15)16/h2-5H2,1H3
InChIKeyHAZSZKQAROBUBG-UHFFFAOYSA-N
XLogP3.05
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.23
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1,1-difluoropropoxy(difluoro)methoxy]-2,2-difluoroethoxy]ethyl trifluoromethanesulfonate?
The IUPAC name of 2-[2-[1,1-difluoropropoxy(difluoro)methoxy]-2,2-difluoroethoxy]ethyl trifluoromethanesulfonate (CID 164992454) is 2-[2-[1,1-difluoropropoxy(difluoro)methoxy]-2,2-difluoroethoxy]ethyl trifluoromethanesulfonate.
What is the SMILES notation for 2-[2-[1,1-difluoropropoxy(difluoro)methoxy]-2,2-difluoroethoxy]ethyl trifluoromethanesulfonate?
The canonical SMILES for 2-[2-[1,1-difluoropropoxy(difluoro)methoxy]-2,2-difluoroethoxy]ethyl trifluoromethanesulfonate is CCC(F)(F)OC(F)(F)OC(F)(F)COCCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-[2-[1,1-difluoropropoxy(difluoro)methoxy]-2,2-difluoroethoxy]ethyl trifluoromethanesulfonate?
The InChIKey is HAZSZKQAROBUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F9O6S/c1-2-6(10,11)23-9(17,18)24-7(12,13)5-21-3-4-22-25(19,20)8(14,15)16/h2-5H2,1H3.
What are the key properties of 2-[2-[1,1-difluoropropoxy(difluoro)methoxy]-2,2-difluoroethoxy]ethyl trifluoromethanesulfonate?
2-[2-[1,1-difluoropropoxy(difluoro)methoxy]-2,2-difluoroethoxy]ethyl trifluoromethanesulfonate has a molecular weight of 418.23 g/mol, XLogP of 3.05, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1,1-difluoropropoxy(difluoro)methoxy]-2,2-difluoroethoxy]ethyl trifluoromethanesulfonate is sourced from PubChem (CID 164992454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).