1,1,2,2,2-pentafluoroethyl methanesulfonate

C3H3F5O3S — CID 15629014

IUPAC1,1,2,2,2-pentafluoroethyl methanesulfonate
SMILESCS(=O)(=O)OC(F)(F)C(F)(F)F
InChIInChI=1S/C3H3F5O3S/c1-12(9,10)11-3(7,8)2(4,5)6/h1H3
InChIKeyDUXNKPHOUMTNNZ-UHFFFAOYSA-N
MW214.11 g/mol
LogP1.12
Rot. Bonds2

About 1,1,2,2,2-pentafluoroethyl methanesulfonate

1,1,2,2,2-pentafluoroethyl methanesulfonate (PubChem CID 15629014) has the molecular formula C3H3F5O3S and a molecular weight of 214.11 g/mol. Its IUPAC name is 1,1,2,2,2-pentafluoroethyl methanesulfonate.

Molecular Properties

Compound Name1,1,2,2,2-pentafluoroethyl methanesulfonate
PubChem CID15629014
Molecular FormulaC3H3F5O3S
Molecular Weight214.11 g/mol
Exact Mass213.97
IUPAC Name1,1,2,2,2-pentafluoroethyl methanesulfonate
SMILESCS(=O)(=O)OC(F)(F)C(F)(F)F
InChIInChI=1S/C3H3F5O3S/c1-12(9,10)11-3(7,8)2(4,5)6/h1H3
InChIKeyDUXNKPHOUMTNNZ-UHFFFAOYSA-N
XLogP1.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.11
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,2-pentafluoroethyl methanesulfonate?
The IUPAC name of 1,1,2,2,2-pentafluoroethyl methanesulfonate (CID 15629014) is 1,1,2,2,2-pentafluoroethyl methanesulfonate.
What is the SMILES notation for 1,1,2,2,2-pentafluoroethyl methanesulfonate?
The canonical SMILES for 1,1,2,2,2-pentafluoroethyl methanesulfonate is CS(=O)(=O)OC(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,2-pentafluoroethyl methanesulfonate?
The InChIKey is DUXNKPHOUMTNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3F5O3S/c1-12(9,10)11-3(7,8)2(4,5)6/h1H3.
What are the key properties of 1,1,2,2,2-pentafluoroethyl methanesulfonate?
1,1,2,2,2-pentafluoroethyl methanesulfonate has a molecular weight of 214.11 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,2-pentafluoroethyl methanesulfonate is sourced from PubChem (CID 15629014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).