ethoxy trifluoromethanesulfonate

C3H5F3O4S — CID 19001125

IUPACethoxy trifluoromethanesulfonate
SMILESCCOOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C3H5F3O4S/c1-2-9-10-11(7,8)3(4,5)6/h2H2,1H3
InChIKeyCULOUCJBTZNTDX-UHFFFAOYSA-N
MW194.13 g/mol
LogP0.80
Rot. Bonds3

About ethoxy trifluoromethanesulfonate

ethoxy trifluoromethanesulfonate (PubChem CID 19001125) has the molecular formula C3H5F3O4S and a molecular weight of 194.13 g/mol. Its IUPAC name is ethoxy trifluoromethanesulfonate.

Molecular Properties

Compound Nameethoxy trifluoromethanesulfonate
PubChem CID19001125
Molecular FormulaC3H5F3O4S
Molecular Weight194.13 g/mol
Exact Mass193.99
IUPAC Nameethoxy trifluoromethanesulfonate
SMILESCCOOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C3H5F3O4S/c1-2-9-10-11(7,8)3(4,5)6/h2H2,1H3
InChIKeyCULOUCJBTZNTDX-UHFFFAOYSA-N
XLogP0.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.13
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl trifluoromethanesulphonate
CID 67924
2,2,2-Trifluoroethyl Methanesulfonate
CID 556565
2,2-Difluoroethyl methanesulfonate
CID 56776492
Ethyl trifluoromethanesulfinate
CID 21732350
2-(Methanesulfonyloxy)ethyl trifluoromethoxy ether
CID 18464558
2,2,2-Trifluoroethoxy trifluoromethylsulfonate
CID 18700072
1,2,2-Trifluoroethyl methanesulfonate
CID 18770167
2-Methoxyethoxy trifluoromethanesulfonate
CID 19010437
Ethoxy(difluoro)methanesulfonate
CID 57752239
1,1-Difluoro-2-methoxyethanesulfonate
CID 58100665
1-Fluoroethyl trifluoromethanesulfonate
CID 87155543
2,2-Difluoroethoxy trifluoromethanesulfonate
CID 87215545

Frequently Asked Questions

What is the IUPAC name of ethoxy trifluoromethanesulfonate?
The IUPAC name of ethoxy trifluoromethanesulfonate (CID 19001125) is ethoxy trifluoromethanesulfonate.
What is the SMILES notation for ethoxy trifluoromethanesulfonate?
The canonical SMILES for ethoxy trifluoromethanesulfonate is CCOOS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethoxy trifluoromethanesulfonate?
The InChIKey is CULOUCJBTZNTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5F3O4S/c1-2-9-10-11(7,8)3(4,5)6/h2H2,1H3.
What are the key properties of ethoxy trifluoromethanesulfonate?
ethoxy trifluoromethanesulfonate has a molecular weight of 194.13 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy trifluoromethanesulfonate is sourced from PubChem (CID 19001125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).