2,2,2-trifluoroethyl methanesulfonate

C3H5F3O3S — CID 556565

IUPAC2,2,2-trifluoroethyl methanesulfonate
SMILESCS(=O)(=O)OCC(F)(F)F
InChIInChI=1S/C3H5F3O3S/c1-10(7,8)9-2-3(4,5)6/h2H2,1H3
InChIKeyICECLJDLAVVEOW-UHFFFAOYSA-N
MW178.13 g/mol
LogP0.52
Rot. Bonds2

About 2,2,2-trifluoroethyl methanesulfonate

2,2,2-trifluoroethyl methanesulfonate (PubChem CID 556565) has the molecular formula C3H5F3O3S and a molecular weight of 178.13 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl methanesulfonate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl methanesulfonate
PubChem CID556565
Molecular FormulaC3H5F3O3S
Molecular Weight178.13 g/mol
Exact Mass177.99
IUPAC Name2,2,2-trifluoroethyl methanesulfonate
SMILESCS(=O)(=O)OCC(F)(F)F
InChIInChI=1S/C3H5F3O3S/c1-10(7,8)9-2-3(4,5)6/h2H2,1H3
InChIKeyICECLJDLAVVEOW-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 2,2,2-trifluoroethyl methanesulfonate?
The IUPAC name of 2,2,2-trifluoroethyl methanesulfonate (CID 556565) is 2,2,2-trifluoroethyl methanesulfonate.
What is the SMILES notation for 2,2,2-trifluoroethyl methanesulfonate?
The canonical SMILES for 2,2,2-trifluoroethyl methanesulfonate is CS(=O)(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl methanesulfonate?
The InChIKey is ICECLJDLAVVEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5F3O3S/c1-10(7,8)9-2-3(4,5)6/h2H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl methanesulfonate?
2,2,2-trifluoroethyl methanesulfonate 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 2,2,2-trifluoroethyl methanesulfonate is sourced from PubChem (CID 556565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).