[2-(2-butoxyethoxy)-1,2,2-trifluoroethyl] trifluoromethanesulfonate

C9H14F6O5S — CID 54056594

IUPAC[2-(2-butoxyethoxy)-1,2,2-trifluoroethyl] trifluoromethanesulfonate
SMILESCCCCOCCOC(F)(F)C(F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H14F6O5S/c1-2-3-4-18-5-6-19-8(11,12)7(10)20-21(16,17)9(13,14)15/h7H,2-6H2,1H3
InChIKeyLWRRFQVUBCXSEA-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.57
Rot. Bonds10

About [2-(2-butoxyethoxy)-1,2,2-trifluoroethyl] trifluoromethanesulfonate

[2-(2-butoxyethoxy)-1,2,2-trifluoroethyl] trifluoromethanesulfonate (PubChem CID 54056594) has the molecular formula C9H14F6O5S and a molecular weight of 348.26 g/mol. Its IUPAC name is [2-(2-butoxyethoxy)-1,2,2-trifluoroethyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(2-butoxyethoxy)-1,2,2-trifluoroethyl] trifluoromethanesulfonate
PubChem CID54056594
Molecular FormulaC9H14F6O5S
Molecular Weight348.26 g/mol
Exact Mass348.05
IUPAC Name[2-(2-butoxyethoxy)-1,2,2-trifluoroethyl] trifluoromethanesulfonate
SMILESCCCCOCCOC(F)(F)C(F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H14F6O5S/c1-2-3-4-18-5-6-19-8(11,12)7(10)20-21(16,17)9(13,14)15/h7H,2-6H2,1H3
InChIKeyLWRRFQVUBCXSEA-UHFFFAOYSA-N
XLogP2.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(2-butoxyethoxy)-1,2,2-trifluoroethyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[2-(Trifluoromethylsulfonyloxy)ethoxy]ethoxy]ethyl trifluoromethanesulfonate
CID 10621697
2-Ethoxyethyl triflate
CID 16050164
2-Methanesulfonyloxyethyl 2,2,2-trifluorethyl ether
CID 18673718
4-(2-Butoxyethoxy)butyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 18995382
[2,2-Difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethyl] trifluoromethanesulfonate
CID 18995408
2-(2-Butoxyethoxy)ethoxy trifluoromethanesulfonate
CID 18995421
2-[2-(Difluoromethoxy)ethoxy]ethyl methanesulfonate
CID 19828982
2-(2-(2-(Pentafluoroethoxy)tetrafluoroethoxy)-2,2-difluoroethoxy)ethyl methane sulfonate
CID 21225292
2-Pentan-3-yloxyethyl trifluoromethanesulfonate
CID 21734901
[1,2,2-Trifluoro-2-(2-hexoxyethoxy)ethyl] trifluoromethanesulfonate
CID 53674948
(2-Butoxy-1,2,2-trifluoroethyl) trifluoromethanesulfonate
CID 53687659
(4-Butoxy-1,2,2,3,3,4,4-heptafluorobutyl) trifluoromethanesulfonate
CID 53969289

Frequently Asked Questions

What is the IUPAC name of [2-(2-butoxyethoxy)-1,2,2-trifluoroethyl] trifluoromethanesulfonate?
The IUPAC name of [2-(2-butoxyethoxy)-1,2,2-trifluoroethyl] trifluoromethanesulfonate (CID 54056594) is [2-(2-butoxyethoxy)-1,2,2-trifluoroethyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(2-butoxyethoxy)-1,2,2-trifluoroethyl] trifluoromethanesulfonate?
The canonical SMILES for [2-(2-butoxyethoxy)-1,2,2-trifluoroethyl] trifluoromethanesulfonate is CCCCOCCOC(F)(F)C(F)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-(2-butoxyethoxy)-1,2,2-trifluoroethyl] trifluoromethanesulfonate?
The InChIKey is LWRRFQVUBCXSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F6O5S/c1-2-3-4-18-5-6-19-8(11,12)7(10)20-21(16,17)9(13,14)15/h7H,2-6H2,1H3.
What are the key properties of [2-(2-butoxyethoxy)-1,2,2-trifluoroethyl] trifluoromethanesulfonate?
[2-(2-butoxyethoxy)-1,2,2-trifluoroethyl] trifluoromethanesulfonate has a molecular weight of 348.26 g/mol, XLogP of 2.57, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-butoxyethoxy)-1,2,2-trifluoroethyl] trifluoromethanesulfonate is sourced from PubChem (CID 54056594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).