methyl 2,2,2-trifluoroethanesulfonate

C3H5F3O3S — CID 23287282

IUPACmethyl 2,2,2-trifluoroethanesulfonate
SMILESCOS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C3H5F3O3S/c1-9-10(7,8)2-3(4,5)6/h2H2,1H3
InChIKeyIDJNSFGQKLOZOW-UHFFFAOYSA-N
MW178.13 g/mol
LogP0.52
Rot. Bonds2

About methyl 2,2,2-trifluoroethanesulfonate

methyl 2,2,2-trifluoroethanesulfonate (PubChem CID 23287282) has the molecular formula C3H5F3O3S and a molecular weight of 178.13 g/mol. Its IUPAC name is methyl 2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Namemethyl 2,2,2-trifluoroethanesulfonate
PubChem CID23287282
Molecular FormulaC3H5F3O3S
Molecular Weight178.13 g/mol
Exact Mass177.99
IUPAC Namemethyl 2,2,2-trifluoroethanesulfonate
SMILESCOS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C3H5F3O3S/c1-9-10(7,8)2-3(4,5)6/h2H2,1H3
InChIKeyIDJNSFGQKLOZOW-UHFFFAOYSA-N
XLogP0.52
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 ≤ 50.52
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 methyl 2,2,2-trifluoroethanesulfonate?
The IUPAC name of methyl 2,2,2-trifluoroethanesulfonate (CID 23287282) is methyl 2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for methyl 2,2,2-trifluoroethanesulfonate?
The canonical SMILES for methyl 2,2,2-trifluoroethanesulfonate is COS(=O)(=O)CC(F)(F)F.
What is the InChIKey of methyl 2,2,2-trifluoroethanesulfonate?
The InChIKey is IDJNSFGQKLOZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5F3O3S/c1-9-10(7,8)2-3(4,5)6/h2H2,1H3.
What are the key properties of methyl 2,2,2-trifluoroethanesulfonate?
methyl 2,2,2-trifluoroethanesulfonate has a molecular weight of 178.13 g/mol, XLogP of 0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 23287282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).