2-(2-ethoxyethoxy)ethyl trifluoromethanesulfonate

C7H13F3O5S — CID 139845345

IUPAC2-(2-ethoxyethoxy)ethyl trifluoromethanesulfonate
SMILESCCOCCOCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H13F3O5S/c1-2-13-3-4-14-5-6-15-16(11,12)7(8,9)10/h2-6H2,1H3
InChIKeySZXKVCIMMZLRFT-UHFFFAOYSA-N
MW266.24 g/mol
LogP0.91
Rot. Bonds8

About 2-(2-ethoxyethoxy)ethyl trifluoromethanesulfonate

2-(2-ethoxyethoxy)ethyl trifluoromethanesulfonate (PubChem CID 139845345) has the molecular formula C7H13F3O5S and a molecular weight of 266.24 g/mol. Its IUPAC name is 2-(2-ethoxyethoxy)ethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-(2-ethoxyethoxy)ethyl trifluoromethanesulfonate
PubChem CID139845345
Molecular FormulaC7H13F3O5S
Molecular Weight266.24 g/mol
Exact Mass266.04
IUPAC Name2-(2-ethoxyethoxy)ethyl trifluoromethanesulfonate
SMILESCCOCCOCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H13F3O5S/c1-2-13-3-4-14-5-6-15-16(11,12)7(8,9)10/h2-6H2,1H3
InChIKeySZXKVCIMMZLRFT-UHFFFAOYSA-N
XLogP0.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.24
LogP ≤ 50.91
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-ethoxyethoxy)ethyl trifluoromethanesulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethoxy)ethyl trifluoromethanesulfonate?
The IUPAC name of 2-(2-ethoxyethoxy)ethyl trifluoromethanesulfonate (CID 139845345) is 2-(2-ethoxyethoxy)ethyl trifluoromethanesulfonate.
What is the SMILES notation for 2-(2-ethoxyethoxy)ethyl trifluoromethanesulfonate?
The canonical SMILES for 2-(2-ethoxyethoxy)ethyl trifluoromethanesulfonate is CCOCCOCCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-(2-ethoxyethoxy)ethyl trifluoromethanesulfonate?
The InChIKey is SZXKVCIMMZLRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3O5S/c1-2-13-3-4-14-5-6-15-16(11,12)7(8,9)10/h2-6H2,1H3.
What are the key properties of 2-(2-ethoxyethoxy)ethyl trifluoromethanesulfonate?
2-(2-ethoxyethoxy)ethyl trifluoromethanesulfonate has a molecular weight of 266.24 g/mol, XLogP of 0.91, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethoxy)ethyl trifluoromethanesulfonate is sourced from PubChem (CID 139845345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).