trifluoromethyl 2,2,2-trifluoroethanesulfonate

C3H2F6O3S — CID 21270385

IUPACtrifluoromethyl 2,2,2-trifluoroethanesulfonate
SMILESO=S(=O)(CC(F)(F)F)OC(F)(F)F
InChIInChI=1S/C3H2F6O3S/c4-2(5,6)1-13(10,11)12-3(7,8)9/h1H2
InChIKeyDVXSGFVIFLEBCD-UHFFFAOYSA-N
MW232.10 g/mol
LogP1.41
Rot. Bonds2

About trifluoromethyl 2,2,2-trifluoroethanesulfonate

trifluoromethyl 2,2,2-trifluoroethanesulfonate (PubChem CID 21270385) has the molecular formula C3H2F6O3S and a molecular weight of 232.10 g/mol. Its IUPAC name is trifluoromethyl 2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Nametrifluoromethyl 2,2,2-trifluoroethanesulfonate
PubChem CID21270385
Molecular FormulaC3H2F6O3S
Molecular Weight232.10 g/mol
Exact Mass231.96
IUPAC Nametrifluoromethyl 2,2,2-trifluoroethanesulfonate
SMILESO=S(=O)(CC(F)(F)F)OC(F)(F)F
InChIInChI=1S/C3H2F6O3S/c4-2(5,6)1-13(10,11)12-3(7,8)9/h1H2
InChIKeyDVXSGFVIFLEBCD-UHFFFAOYSA-N
XLogP1.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.10
LogP ≤ 51.41
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 2,2,2-trifluoroethanesulfonate?
The IUPAC name of trifluoromethyl 2,2,2-trifluoroethanesulfonate (CID 21270385) is trifluoromethyl 2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for trifluoromethyl 2,2,2-trifluoroethanesulfonate?
The canonical SMILES for trifluoromethyl 2,2,2-trifluoroethanesulfonate is O=S(=O)(CC(F)(F)F)OC(F)(F)F.
What is the InChIKey of trifluoromethyl 2,2,2-trifluoroethanesulfonate?
The InChIKey is DVXSGFVIFLEBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2F6O3S/c4-2(5,6)1-13(10,11)12-3(7,8)9/h1H2.
What are the key properties of trifluoromethyl 2,2,2-trifluoroethanesulfonate?
trifluoromethyl 2,2,2-trifluoroethanesulfonate has a molecular weight of 232.10 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl 2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 21270385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).