2,2-difluoro-2-hydroxyethanesulfonic acid

C2H4F2O4S — CID 87336752

IUPAC2,2-difluoro-2-hydroxyethanesulfonic acid
SMILESO=S(=O)(O)CC(O)(F)F
InChIInChI=1S/C2H4F2O4S/c3-2(4,5)1-9(6,7)8/h5H,1H2,(H,6,7,8)
InChIKeyFLUBIEWYEBLJGT-UHFFFAOYSA-N
MW162.11 g/mol
LogP-0.54
Rot. Bonds2

About 2,2-difluoro-2-hydroxyethanesulfonic acid

2,2-difluoro-2-hydroxyethanesulfonic acid (PubChem CID 87336752) has the molecular formula C2H4F2O4S and a molecular weight of 162.11 g/mol. Its IUPAC name is 2,2-difluoro-2-hydroxyethanesulfonic acid.

Molecular Properties

Compound Name2,2-difluoro-2-hydroxyethanesulfonic acid
PubChem CID87336752
Molecular FormulaC2H4F2O4S
Molecular Weight162.11 g/mol
Exact Mass161.98
IUPAC Name2,2-difluoro-2-hydroxyethanesulfonic acid
SMILESO=S(=O)(O)CC(O)(F)F
InChIInChI=1S/C2H4F2O4S/c3-2(4,5)1-9(6,7)8/h5H,1H2,(H,6,7,8)
InChIKeyFLUBIEWYEBLJGT-UHFFFAOYSA-N
XLogP-0.54
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.11
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2,2-difluoro-2-hydroxyethanesulfonic acid?
The IUPAC name of 2,2-difluoro-2-hydroxyethanesulfonic acid (CID 87336752) is 2,2-difluoro-2-hydroxyethanesulfonic acid.
What is the SMILES notation for 2,2-difluoro-2-hydroxyethanesulfonic acid?
The canonical SMILES for 2,2-difluoro-2-hydroxyethanesulfonic acid is O=S(=O)(O)CC(O)(F)F.
What is the InChIKey of 2,2-difluoro-2-hydroxyethanesulfonic acid?
The InChIKey is FLUBIEWYEBLJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4F2O4S/c3-2(4,5)1-9(6,7)8/h5H,1H2,(H,6,7,8).
What are the key properties of 2,2-difluoro-2-hydroxyethanesulfonic acid?
2,2-difluoro-2-hydroxyethanesulfonic acid has a molecular weight of 162.11 g/mol, XLogP of -0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-hydroxyethanesulfonic acid is sourced from PubChem (CID 87336752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).