3-ethoxy-1,1-difluoro-3-oxopropane-1-sulfonic acid

C5H8F2O5S — CID 87583418

IUPAC3-ethoxy-1,1-difluoro-3-oxopropane-1-sulfonic acid
SMILESCCOC(=O)CC(F)(F)S(=O)(=O)O
InChIInChI=1S/C5H8F2O5S/c1-2-12-4(8)3-5(6,7)13(9,10)11/h2-3H2,1H3,(H,9,10,11)
InChIKeyNWEUMQTYRHTLQQ-UHFFFAOYSA-N
MW218.18 g/mol
LogP0.42
Rot. Bonds4

About 3-ethoxy-1,1-difluoro-3-oxopropane-1-sulfonic acid

3-ethoxy-1,1-difluoro-3-oxopropane-1-sulfonic acid (PubChem CID 87583418) has the molecular formula C5H8F2O5S and a molecular weight of 218.18 g/mol. Its IUPAC name is 3-ethoxy-1,1-difluoro-3-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name3-ethoxy-1,1-difluoro-3-oxopropane-1-sulfonic acid
PubChem CID87583418
Molecular FormulaC5H8F2O5S
Molecular Weight218.18 g/mol
Exact Mass218.01
IUPAC Name3-ethoxy-1,1-difluoro-3-oxopropane-1-sulfonic acid
SMILESCCOC(=O)CC(F)(F)S(=O)(=O)O
InChIInChI=1S/C5H8F2O5S/c1-2-12-4(8)3-5(6,7)13(9,10)11/h2-3H2,1H3,(H,9,10,11)
InChIKeyNWEUMQTYRHTLQQ-UHFFFAOYSA-N
XLogP0.42
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1,1-difluoro-3-oxopropane-1-sulfonic acid?
The IUPAC name of 3-ethoxy-1,1-difluoro-3-oxopropane-1-sulfonic acid (CID 87583418) is 3-ethoxy-1,1-difluoro-3-oxopropane-1-sulfonic acid.
What is the SMILES notation for 3-ethoxy-1,1-difluoro-3-oxopropane-1-sulfonic acid?
The canonical SMILES for 3-ethoxy-1,1-difluoro-3-oxopropane-1-sulfonic acid is CCOC(=O)CC(F)(F)S(=O)(=O)O.
What is the InChIKey of 3-ethoxy-1,1-difluoro-3-oxopropane-1-sulfonic acid?
The InChIKey is NWEUMQTYRHTLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F2O5S/c1-2-12-4(8)3-5(6,7)13(9,10)11/h2-3H2,1H3,(H,9,10,11).
What are the key properties of 3-ethoxy-1,1-difluoro-3-oxopropane-1-sulfonic acid?
3-ethoxy-1,1-difluoro-3-oxopropane-1-sulfonic acid has a molecular weight of 218.18 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1,1-difluoro-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 87583418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).