sodium 2-hydroxy-1,1-difluoroethanesulfonic acid

C2H4F2NaO4S — CID 86650905

IUPAC—
SMILESO=S(=O)(O)C(F)(F)CO.[Na]
InChIInChI=1S/C2H4F2O4S.Na/c3-2(4,1-5)9(6,7)8;/h5H,1H2,(H,6,7,8);
InChIKeyGJNVVCUQBCYNGA-UHFFFAOYSA-N
MW185.10 g/mol
LogP-0.92
Rot. Bonds2

About sodium 2-hydroxy-1,1-difluoroethanesulfonic acid

sodium 2-hydroxy-1,1-difluoroethanesulfonic acid (PubChem CID 86650905) has the molecular formula C2H4F2NaO4S and a molecular weight of 185.10 g/mol.

Molecular Properties

Compound Namesodium 2-hydroxy-1,1-difluoroethanesulfonic acid
PubChem CID86650905
Molecular FormulaC2H4F2NaO4S
Molecular Weight185.10 g/mol
Exact Mass184.97
IUPAC Name—
SMILESO=S(=O)(O)C(F)(F)CO.[Na]
InChIInChI=1S/C2H4F2O4S.Na/c3-2(4,1-5)9(6,7)8;/h5H,1H2,(H,6,7,8);
InChIKeyGJNVVCUQBCYNGA-UHFFFAOYSA-N
XLogP-0.92
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.10
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze sodium 2-hydroxy-1,1-difluoroethanesulfonic 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 sodium 2-hydroxy-1,1-difluoroethanesulfonic acid?
The IUPAC name of sodium 2-hydroxy-1,1-difluoroethanesulfonic acid (CID 86650905) is not available.
What is the SMILES notation for sodium 2-hydroxy-1,1-difluoroethanesulfonic acid?
The canonical SMILES for sodium 2-hydroxy-1,1-difluoroethanesulfonic acid is O=S(=O)(O)C(F)(F)CO.[Na].
What is the InChIKey of sodium 2-hydroxy-1,1-difluoroethanesulfonic acid?
The InChIKey is GJNVVCUQBCYNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4F2O4S.Na/c3-2(4,1-5)9(6,7)8;/h5H,1H2,(H,6,7,8);.
What are the key properties of sodium 2-hydroxy-1,1-difluoroethanesulfonic acid?
sodium 2-hydroxy-1,1-difluoroethanesulfonic acid has a molecular weight of 185.10 g/mol, XLogP of -0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-hydroxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 86650905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).