trifluoromethyl ethanesulfonate

C3H5F3O3S — CID 87251774

IUPACtrifluoromethyl ethanesulfonate
SMILESCCS(=O)(=O)OC(F)(F)F
InChIInChI=1S/C3H5F3O3S/c1-2-10(7,8)9-3(4,5)6/h2H2,1H3
InChIKeyCGNICWLIDFCJLG-UHFFFAOYSA-N
MW178.13 g/mol
LogP0.87
Rot. Bonds2

About trifluoromethyl ethanesulfonate

trifluoromethyl ethanesulfonate (PubChem CID 87251774) has the molecular formula C3H5F3O3S and a molecular weight of 178.13 g/mol. Its IUPAC name is trifluoromethyl ethanesulfonate.

Molecular Properties

Compound Nametrifluoromethyl ethanesulfonate
PubChem CID87251774
Molecular FormulaC3H5F3O3S
Molecular Weight178.13 g/mol
Exact Mass177.99
IUPAC Nametrifluoromethyl ethanesulfonate
SMILESCCS(=O)(=O)OC(F)(F)F
InChIInChI=1S/C3H5F3O3S/c1-2-10(7,8)9-3(4,5)6/h2H2,1H3
InChIKeyCGNICWLIDFCJLG-UHFFFAOYSA-N
XLogP0.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.13
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trifluoromethyl ethanesulfonate?
The IUPAC name of trifluoromethyl ethanesulfonate (CID 87251774) is trifluoromethyl ethanesulfonate.
What is the SMILES notation for trifluoromethyl ethanesulfonate?
The canonical SMILES for trifluoromethyl ethanesulfonate is CCS(=O)(=O)OC(F)(F)F.
What is the InChIKey of trifluoromethyl ethanesulfonate?
The InChIKey is CGNICWLIDFCJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5F3O3S/c1-2-10(7,8)9-3(4,5)6/h2H2,1H3.
What are the key properties of trifluoromethyl ethanesulfonate?
trifluoromethyl ethanesulfonate has a molecular weight of 178.13 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl ethanesulfonate is sourced from PubChem (CID 87251774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).