2,2-difluoroethyl hydrogen sulfate

C2H4F2O4S — CID 118676364

IUPAC2,2-difluoroethyl hydrogen sulfate
SMILESO=S(=O)(O)OCC(F)F
InChIInChI=1S/C2H4F2O4S/c3-2(4)1-8-9(5,6)7/h2H,1H2,(H,5,6,7)
InChIKeyLAGMPONGXCPPKO-UHFFFAOYSA-N
MW162.11 g/mol
LogP0.07
Rot. Bonds3

About 2,2-difluoroethyl hydrogen sulfate

2,2-difluoroethyl hydrogen sulfate (PubChem CID 118676364) has the molecular formula C2H4F2O4S and a molecular weight of 162.11 g/mol. Its IUPAC name is 2,2-difluoroethyl hydrogen sulfate.

Molecular Properties

Compound Name2,2-difluoroethyl hydrogen sulfate
PubChem CID118676364
Molecular FormulaC2H4F2O4S
Molecular Weight162.11 g/mol
Exact Mass161.98
IUPAC Name2,2-difluoroethyl hydrogen sulfate
SMILESO=S(=O)(O)OCC(F)F
InChIInChI=1S/C2H4F2O4S/c3-2(4)1-8-9(5,6)7/h2H,1H2,(H,5,6,7)
InChIKeyLAGMPONGXCPPKO-UHFFFAOYSA-N
XLogP0.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.11
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-difluoroethyl hydrogen sulfate 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-difluoroethyl hydrogen sulfate?
The IUPAC name of 2,2-difluoroethyl hydrogen sulfate (CID 118676364) is 2,2-difluoroethyl hydrogen sulfate.
What is the SMILES notation for 2,2-difluoroethyl hydrogen sulfate?
The canonical SMILES for 2,2-difluoroethyl hydrogen sulfate is O=S(=O)(O)OCC(F)F.
What is the InChIKey of 2,2-difluoroethyl hydrogen sulfate?
The InChIKey is LAGMPONGXCPPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4F2O4S/c3-2(4)1-8-9(5,6)7/h2H,1H2,(H,5,6,7).
What are the key properties of 2,2-difluoroethyl hydrogen sulfate?
2,2-difluoroethyl hydrogen sulfate has a molecular weight of 162.11 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl hydrogen sulfate is sourced from PubChem (CID 118676364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).