1,1-difluoroethyl hydrogen sulfate

C2H4F2O4S — CID 87625148

IUPAC1,1-difluoroethyl hydrogen sulfate
SMILESCC(F)(F)OS(=O)(=O)O
InChIInChI=1S/C2H4F2O4S/c1-2(3,4)8-9(5,6)7/h1H3,(H,5,6,7)
InChIKeyDPWKUZPSFKKQDG-UHFFFAOYSA-N
MW162.11 g/mol
LogP0.42
Rot. Bonds2

About 1,1-difluoroethyl hydrogen sulfate

1,1-difluoroethyl hydrogen sulfate (PubChem CID 87625148) has the molecular formula C2H4F2O4S and a molecular weight of 162.11 g/mol. Its IUPAC name is 1,1-difluoroethyl hydrogen sulfate.

Molecular Properties

Compound Name1,1-difluoroethyl hydrogen sulfate
PubChem CID87625148
Molecular FormulaC2H4F2O4S
Molecular Weight162.11 g/mol
Exact Mass161.98
IUPAC Name1,1-difluoroethyl hydrogen sulfate
SMILESCC(F)(F)OS(=O)(=O)O
InChIInChI=1S/C2H4F2O4S/c1-2(3,4)8-9(5,6)7/h1H3,(H,5,6,7)
InChIKeyDPWKUZPSFKKQDG-UHFFFAOYSA-N
XLogP0.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.11
LogP ≤ 50.42
H-Bond Donors ≤ 51
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-difluoroethyl hydrogen sulfate?
The IUPAC name of 1,1-difluoroethyl hydrogen sulfate (CID 87625148) is 1,1-difluoroethyl hydrogen sulfate.
What is the SMILES notation for 1,1-difluoroethyl hydrogen sulfate?
The canonical SMILES for 1,1-difluoroethyl hydrogen sulfate is CC(F)(F)OS(=O)(=O)O.
What is the InChIKey of 1,1-difluoroethyl hydrogen sulfate?
The InChIKey is DPWKUZPSFKKQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4F2O4S/c1-2(3,4)8-9(5,6)7/h1H3,(H,5,6,7).
What are the key properties of 1,1-difluoroethyl hydrogen sulfate?
1,1-difluoroethyl hydrogen sulfate has a molecular weight of 162.11 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoroethyl hydrogen sulfate is sourced from PubChem (CID 87625148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).