2-(trifluoromethylperoxy)ethyl methanesulfonate

C4H7F3O5S — CID 18464558

IUPAC2-(trifluoromethylperoxy)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOOC(F)(F)F
InChIInChI=1S/C4H7F3O5S/c1-13(8,9)11-3-2-10-12-4(5,6)7/h2-3H2,1H3
InChIKeyADOCEYOMWDSLJU-UHFFFAOYSA-N
MW224.16 g/mol
LogP0.43
Rot. Bonds5

About 2-(trifluoromethylperoxy)ethyl methanesulfonate

2-(trifluoromethylperoxy)ethyl methanesulfonate (PubChem CID 18464558) has the molecular formula C4H7F3O5S and a molecular weight of 224.16 g/mol. Its IUPAC name is 2-(trifluoromethylperoxy)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(trifluoromethylperoxy)ethyl methanesulfonate
PubChem CID18464558
Molecular FormulaC4H7F3O5S
Molecular Weight224.16 g/mol
Exact Mass224.00
IUPAC Name2-(trifluoromethylperoxy)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOOC(F)(F)F
InChIInChI=1S/C4H7F3O5S/c1-13(8,9)11-3-2-10-12-4(5,6)7/h2-3H2,1H3
InChIKeyADOCEYOMWDSLJU-UHFFFAOYSA-N
XLogP0.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.16
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2,2,2-Trifluoroethyl Methanesulfonate
CID 556565
3,3,3-Trifluoropropyl methanesulfonate
CID 25210501
2,2-Difluoroethyl methanesulfonate
CID 56776492
1,2,2-Trifluoroethyl methanesulfonate
CID 18770167
Ethoxy trifluoromethanesulfonate
CID 19001125
2-Methoxyethoxy trifluoromethanesulfonate
CID 19010437
2-Methoxyethyl trifluoromethanesulfonate
CID 22273493
2-(Trifluoromethoxy)ethyl methanesulfonate
CID 53942428
(1,1,2,2-Tetradeuterio-2-methoxyethyl) trifluoromethanesulfonate
CID 87757421
ethyl O'-(2,2,2-trifluoroethyl) methanedisulfonate
CID 122600300
2,2,3,3-Tetrafluoropropoxy methanesulfonate
CID 153321309
Ethoxy trifluoromethanesulfonate;zirconium
CID 161546558

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylperoxy)ethyl methanesulfonate?
The IUPAC name of 2-(trifluoromethylperoxy)ethyl methanesulfonate (CID 18464558) is 2-(trifluoromethylperoxy)ethyl methanesulfonate.
What is the SMILES notation for 2-(trifluoromethylperoxy)ethyl methanesulfonate?
The canonical SMILES for 2-(trifluoromethylperoxy)ethyl methanesulfonate is CS(=O)(=O)OCCOOC(F)(F)F.
What is the InChIKey of 2-(trifluoromethylperoxy)ethyl methanesulfonate?
The InChIKey is ADOCEYOMWDSLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3O5S/c1-13(8,9)11-3-2-10-12-4(5,6)7/h2-3H2,1H3.
What are the key properties of 2-(trifluoromethylperoxy)ethyl methanesulfonate?
2-(trifluoromethylperoxy)ethyl methanesulfonate has a molecular weight of 224.16 g/mol, XLogP of 0.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylperoxy)ethyl methanesulfonate is sourced from PubChem (CID 18464558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).