2,2,2-trifluoroethoxy trifluoromethanesulfonate

C3H2F6O4S — CID 18700072

IUPAC2,2,2-trifluoroethoxy trifluoromethanesulfonate
SMILESO=S(=O)(OOCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C3H2F6O4S/c4-2(5,6)1-12-13-14(10,11)3(7,8)9/h1H2
InChIKeyMXHBSHPOZYGRMD-UHFFFAOYSA-N
MW248.10 g/mol
LogP1.35
Rot. Bonds3

About 2,2,2-trifluoroethoxy trifluoromethanesulfonate

2,2,2-trifluoroethoxy trifluoromethanesulfonate (PubChem CID 18700072) has the molecular formula C3H2F6O4S and a molecular weight of 248.10 g/mol. Its IUPAC name is 2,2,2-trifluoroethoxy trifluoromethanesulfonate.

Molecular Properties

Compound Name2,2,2-trifluoroethoxy trifluoromethanesulfonate
PubChem CID18700072
Molecular FormulaC3H2F6O4S
Molecular Weight248.10 g/mol
Exact Mass247.96
IUPAC Name2,2,2-trifluoroethoxy trifluoromethanesulfonate
SMILESO=S(=O)(OOCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C3H2F6O4S/c4-2(5,6)1-12-13-14(10,11)3(7,8)9/h1H2
InChIKeyMXHBSHPOZYGRMD-UHFFFAOYSA-N
XLogP1.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.10
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 2,2,2-trifluoroethoxy 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 2,2,2-trifluoroethoxy trifluoromethanesulfonate?
The IUPAC name of 2,2,2-trifluoroethoxy trifluoromethanesulfonate (CID 18700072) is 2,2,2-trifluoroethoxy trifluoromethanesulfonate.
What is the SMILES notation for 2,2,2-trifluoroethoxy trifluoromethanesulfonate?
The canonical SMILES for 2,2,2-trifluoroethoxy trifluoromethanesulfonate is O=S(=O)(OOCC(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethoxy trifluoromethanesulfonate?
The InChIKey is MXHBSHPOZYGRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2F6O4S/c4-2(5,6)1-12-13-14(10,11)3(7,8)9/h1H2.
What are the key properties of 2,2,2-trifluoroethoxy trifluoromethanesulfonate?
2,2,2-trifluoroethoxy trifluoromethanesulfonate has a molecular weight of 248.10 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethoxy trifluoromethanesulfonate is sourced from PubChem (CID 18700072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).