2-(2,2-difluoroethoxy)-1-hydroxyethanesulfonic acid

C4H8F2O5S — CID 176925268

IUPAC2-(2,2-difluoroethoxy)-1-hydroxyethanesulfonic acid
SMILESO=S(=O)(O)C(O)COCC(F)F
InChIInChI=1S/C4H8F2O5S/c5-3(6)1-11-2-4(7)12(8,9)10/h3-4,7H,1-2H2,(H,8,9,10)
InChIKeyQAIIUZJICZXORL-UHFFFAOYSA-N
MW206.17 g/mol
LogP-0.53
Rot. Bonds5

About 2-(2,2-difluoroethoxy)-1-hydroxyethanesulfonic acid

2-(2,2-difluoroethoxy)-1-hydroxyethanesulfonic acid (PubChem CID 176925268) has the molecular formula C4H8F2O5S and a molecular weight of 206.17 g/mol. Its IUPAC name is 2-(2,2-difluoroethoxy)-1-hydroxyethanesulfonic acid.

Molecular Properties

Compound Name2-(2,2-difluoroethoxy)-1-hydroxyethanesulfonic acid
PubChem CID176925268
Molecular FormulaC4H8F2O5S
Molecular Weight206.17 g/mol
Exact Mass206.01
IUPAC Name2-(2,2-difluoroethoxy)-1-hydroxyethanesulfonic acid
SMILESO=S(=O)(O)C(O)COCC(F)F
InChIInChI=1S/C4H8F2O5S/c5-3(6)1-11-2-4(7)12(8,9)10/h3-4,7H,1-2H2,(H,8,9,10)
InChIKeyQAIIUZJICZXORL-UHFFFAOYSA-N
XLogP-0.53
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.17
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2,2-difluoroethoxy)-1-hydroxyethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethoxy)-1-hydroxyethanesulfonic acid?
The IUPAC name of 2-(2,2-difluoroethoxy)-1-hydroxyethanesulfonic acid (CID 176925268) is 2-(2,2-difluoroethoxy)-1-hydroxyethanesulfonic acid.
What is the SMILES notation for 2-(2,2-difluoroethoxy)-1-hydroxyethanesulfonic acid?
The canonical SMILES for 2-(2,2-difluoroethoxy)-1-hydroxyethanesulfonic acid is O=S(=O)(O)C(O)COCC(F)F.
What is the InChIKey of 2-(2,2-difluoroethoxy)-1-hydroxyethanesulfonic acid?
The InChIKey is QAIIUZJICZXORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8F2O5S/c5-3(6)1-11-2-4(7)12(8,9)10/h3-4,7H,1-2H2,(H,8,9,10).
What are the key properties of 2-(2,2-difluoroethoxy)-1-hydroxyethanesulfonic acid?
2-(2,2-difluoroethoxy)-1-hydroxyethanesulfonic acid has a molecular weight of 206.17 g/mol, XLogP of -0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethoxy)-1-hydroxyethanesulfonic acid is sourced from PubChem (CID 176925268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).