ethyl 2,2,2-trifluoroethanesulfonate

C4H7F3O3S — CID 10535734

IUPACethyl 2,2,2-trifluoroethanesulfonate
SMILESCCOS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C4H7F3O3S/c1-2-10-11(8,9)3-4(5,6)7/h2-3H2,1H3
InChIKeyFJVKOOSWKQFDDL-UHFFFAOYSA-N
MW192.16 g/mol
LogP0.92
Rot. Bonds3

About ethyl 2,2,2-trifluoroethanesulfonate

ethyl 2,2,2-trifluoroethanesulfonate (PubChem CID 10535734) has the molecular formula C4H7F3O3S and a molecular weight of 192.16 g/mol. Its IUPAC name is ethyl 2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Nameethyl 2,2,2-trifluoroethanesulfonate
PubChem CID10535734
Molecular FormulaC4H7F3O3S
Molecular Weight192.16 g/mol
Exact Mass192.01
IUPAC Nameethyl 2,2,2-trifluoroethanesulfonate
SMILESCCOS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C4H7F3O3S/c1-2-10-11(8,9)3-4(5,6)7/h2-3H2,1H3
InChIKeyFJVKOOSWKQFDDL-UHFFFAOYSA-N
XLogP0.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.16
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2,2,2-trifluoroethanesulfonate 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-Trifluoroethyl Methanesulfonate
CID 556565
2-Fluoroethyl ester ethanesulfonic acid
CID 329726
3,3,3-Trifluoropropyl methanesulfonate
CID 25210501
2,2-Difluoroethyl methanesulfonate
CID 56776492
2-(2,2-Difluoroethoxy)ethane-1-sulfonyl chloride
CID 75480959
Ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 15666285
2-(Trifluoromethoxy)ethane-1-sulfonyl chloride
CID 43811026
Methyl 1h-tetrafluoroethanesulfonate
CID 129806117
Ethyl 1h-tetrafluoroethanesulfonate
CID 129806231
Ethyl 1,1-difluoroethanesulfonate
CID 134881824
2,2,2-Trifluoroethyl ester ethanesulfonic acid
CID 148098
2-(Methylsulfonyl)ethyl trifluoromethanesulfonate
CID 14868581

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2,2-trifluoroethanesulfonate?
The IUPAC name of ethyl 2,2,2-trifluoroethanesulfonate (CID 10535734) is ethyl 2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for ethyl 2,2,2-trifluoroethanesulfonate?
The canonical SMILES for ethyl 2,2,2-trifluoroethanesulfonate is CCOS(=O)(=O)CC(F)(F)F.
What is the InChIKey of ethyl 2,2,2-trifluoroethanesulfonate?
The InChIKey is FJVKOOSWKQFDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3O3S/c1-2-10-11(8,9)3-4(5,6)7/h2-3H2,1H3.
What are the key properties of ethyl 2,2,2-trifluoroethanesulfonate?
ethyl 2,2,2-trifluoroethanesulfonate has a molecular weight of 192.16 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 10535734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).