1,1-difluoroethyl sulfate

C2H3F2O4S- — CID 154047294

IUPAC1,1-difluoroethyl 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)/p-1
InChIKeyDPWKUZPSFKKQDG-UHFFFAOYSA-M
MW161.10 g/mol
LogP0.08
Rot. Bonds2

About 1,1-difluoroethyl sulfate

1,1-difluoroethyl sulfate (PubChem CID 154047294) has the molecular formula C2H3F2O4S- and a molecular weight of 161.10 g/mol. Its IUPAC name is 1,1-difluoroethyl sulfate.

Molecular Properties

Compound Name1,1-difluoroethyl sulfate
PubChem CID154047294
Molecular FormulaC2H3F2O4S-
Molecular Weight161.10 g/mol
Exact Mass160.97
IUPAC Name1,1-difluoroethyl 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)/p-1
InChIKeyDPWKUZPSFKKQDG-UHFFFAOYSA-M
XLogP0.08
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.10
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoroethyl sulfate?
The IUPAC name of 1,1-difluoroethyl sulfate (CID 154047294) is 1,1-difluoroethyl sulfate.
What is the SMILES notation for 1,1-difluoroethyl sulfate?
The canonical SMILES for 1,1-difluoroethyl sulfate is CC(F)(F)OS(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoroethyl sulfate?
The InChIKey is DPWKUZPSFKKQDG-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H4F2O4S/c1-2(3,4)8-9(5,6)7/h1H3,(H,5,6,7)/p-1.
What are the key properties of 1,1-difluoroethyl sulfate?
1,1-difluoroethyl sulfate has a molecular weight of 161.10 g/mol, XLogP of 0.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoroethyl sulfate is sourced from PubChem (CID 154047294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).