ethenoxycarbonyl difluoromethanesulfonate

C4H4F2O5S — CID 160609960

IUPACethenoxycarbonyl difluoromethanesulfonate
SMILESC=COC(=O)OS(=O)(=O)C(F)F
InChIInChI=1S/C4H4F2O5S/c1-2-10-4(7)11-12(8,9)3(5)6/h2-3H,1H2
InChIKeyRFJOXBSIOABGCZ-UHFFFAOYSA-N
MW202.13 g/mol
LogP0.84
Rot. Bonds3

About ethenoxycarbonyl difluoromethanesulfonate

ethenoxycarbonyl difluoromethanesulfonate (PubChem CID 160609960) has the molecular formula C4H4F2O5S and a molecular weight of 202.13 g/mol. Its IUPAC name is ethenoxycarbonyl difluoromethanesulfonate.

Molecular Properties

Compound Nameethenoxycarbonyl difluoromethanesulfonate
PubChem CID160609960
Molecular FormulaC4H4F2O5S
Molecular Weight202.13 g/mol
Exact Mass201.97
IUPAC Nameethenoxycarbonyl difluoromethanesulfonate
SMILESC=COC(=O)OS(=O)(=O)C(F)F
InChIInChI=1S/C4H4F2O5S/c1-2-10-4(7)11-12(8,9)3(5)6/h2-3H,1H2
InChIKeyRFJOXBSIOABGCZ-UHFFFAOYSA-N
XLogP0.84
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.13
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenoxycarbonyl difluoromethanesulfonate?
The IUPAC name of ethenoxycarbonyl difluoromethanesulfonate (CID 160609960) is ethenoxycarbonyl difluoromethanesulfonate.
What is the SMILES notation for ethenoxycarbonyl difluoromethanesulfonate?
The canonical SMILES for ethenoxycarbonyl difluoromethanesulfonate is C=COC(=O)OS(=O)(=O)C(F)F.
What is the InChIKey of ethenoxycarbonyl difluoromethanesulfonate?
The InChIKey is RFJOXBSIOABGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F2O5S/c1-2-10-4(7)11-12(8,9)3(5)6/h2-3H,1H2.
What are the key properties of ethenoxycarbonyl difluoromethanesulfonate?
ethenoxycarbonyl difluoromethanesulfonate has a molecular weight of 202.13 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethenoxycarbonyl difluoromethanesulfonate is sourced from PubChem (CID 160609960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).