1,1-difluoro-2-hydroxyethanesulfonic acid

C2H4F2O4S — CID 25230670

IUPAC1,1-difluoro-2-hydroxyethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)CO
InChIInChI=1S/C2H4F2O4S/c3-2(4,1-5)9(6,7)8/h5H,1H2,(H,6,7,8)
InChIKeyMMUMFYKJVCNQOL-UHFFFAOYSA-N
MW162.11 g/mol
LogP-0.54
Rot. Bonds2

About 1,1-difluoro-2-hydroxyethanesulfonic acid

1,1-difluoro-2-hydroxyethanesulfonic acid (PubChem CID 25230670) has the molecular formula C2H4F2O4S and a molecular weight of 162.11 g/mol. Its IUPAC name is 1,1-difluoro-2-hydroxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-hydroxyethanesulfonic acid
PubChem CID25230670
Molecular FormulaC2H4F2O4S
Molecular Weight162.11 g/mol
Exact Mass161.98
IUPAC Name1,1-difluoro-2-hydroxyethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)CO
InChIInChI=1S/C2H4F2O4S/c3-2(4,1-5)9(6,7)8/h5H,1H2,(H,6,7,8)
InChIKeyMMUMFYKJVCNQOL-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 1,1-difluoro-2-hydroxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-hydroxyethanesulfonic acid (CID 25230670) is 1,1-difluoro-2-hydroxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-hydroxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-hydroxyethanesulfonic acid is O=S(=O)(O)C(F)(F)CO.
What is the InChIKey of 1,1-difluoro-2-hydroxyethanesulfonic acid?
The InChIKey is MMUMFYKJVCNQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4F2O4S/c3-2(4,1-5)9(6,7)8/h5H,1H2,(H,6,7,8).
What are the key properties of 1,1-difluoro-2-hydroxyethanesulfonic acid?
1,1-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 1,1-difluoro-2-hydroxyethanesulfonic acid is sourced from PubChem (CID 25230670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).