ethyl 1,1-difluoroethanesulfonate

C4H8F2O3S — CID 134881824

IUPACethyl 1,1-difluoroethanesulfonate
SMILESCCOS(=O)(=O)C(C)(F)F
InChIInChI=1S/C4H8F2O3S/c1-3-9-10(7,8)4(2,5)6/h3H2,1-2H3
InChIKeyNZVMPAJIRXDBOD-UHFFFAOYSA-N
MW174.17 g/mol
LogP0.97
Rot. Bonds3

About ethyl 1,1-difluoroethanesulfonate

ethyl 1,1-difluoroethanesulfonate (PubChem CID 134881824) has the molecular formula C4H8F2O3S and a molecular weight of 174.17 g/mol. Its IUPAC name is ethyl 1,1-difluoroethanesulfonate.

Molecular Properties

Compound Nameethyl 1,1-difluoroethanesulfonate
PubChem CID134881824
Molecular FormulaC4H8F2O3S
Molecular Weight174.17 g/mol
Exact Mass174.02
IUPAC Nameethyl 1,1-difluoroethanesulfonate
SMILESCCOS(=O)(=O)C(C)(F)F
InChIInChI=1S/C4H8F2O3S/c1-3-9-10(7,8)4(2,5)6/h3H2,1-2H3
InChIKeyNZVMPAJIRXDBOD-UHFFFAOYSA-N
XLogP0.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.17
LogP ≤ 50.97
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 ethyl 1,1-difluoroethanesulfonate?
The IUPAC name of ethyl 1,1-difluoroethanesulfonate (CID 134881824) is ethyl 1,1-difluoroethanesulfonate.
What is the SMILES notation for ethyl 1,1-difluoroethanesulfonate?
The canonical SMILES for ethyl 1,1-difluoroethanesulfonate is CCOS(=O)(=O)C(C)(F)F.
What is the InChIKey of ethyl 1,1-difluoroethanesulfonate?
The InChIKey is NZVMPAJIRXDBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8F2O3S/c1-3-9-10(7,8)4(2,5)6/h3H2,1-2H3.
What are the key properties of ethyl 1,1-difluoroethanesulfonate?
ethyl 1,1-difluoroethanesulfonate has a molecular weight of 174.17 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,1-difluoroethanesulfonate is sourced from PubChem (CID 134881824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).