1,1-difluoropropyl hydrogen sulfate

C3H6F2O4S — CID 87623420

IUPAC1,1-difluoropropyl hydrogen sulfate
SMILESCCC(F)(F)OS(=O)(=O)O
InChIInChI=1S/C3H6F2O4S/c1-2-3(4,5)9-10(6,7)8/h2H2,1H3,(H,6,7,8)
InChIKeyWUINMZMSWKFJIL-UHFFFAOYSA-N
MW176.14 g/mol
LogP0.81
Rot. Bonds3

About 1,1-difluoropropyl hydrogen sulfate

1,1-difluoropropyl hydrogen sulfate (PubChem CID 87623420) has the molecular formula C3H6F2O4S and a molecular weight of 176.14 g/mol. Its IUPAC name is 1,1-difluoropropyl hydrogen sulfate.

Molecular Properties

Compound Name1,1-difluoropropyl hydrogen sulfate
PubChem CID87623420
Molecular FormulaC3H6F2O4S
Molecular Weight176.14 g/mol
Exact Mass176.00
IUPAC Name1,1-difluoropropyl hydrogen sulfate
SMILESCCC(F)(F)OS(=O)(=O)O
InChIInChI=1S/C3H6F2O4S/c1-2-3(4,5)9-10(6,7)8/h2H2,1H3,(H,6,7,8)
InChIKeyWUINMZMSWKFJIL-UHFFFAOYSA-N
XLogP0.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.14
LogP ≤ 50.81
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-difluoropropyl hydrogen sulfate?
The IUPAC name of 1,1-difluoropropyl hydrogen sulfate (CID 87623420) is 1,1-difluoropropyl hydrogen sulfate.
What is the SMILES notation for 1,1-difluoropropyl hydrogen sulfate?
The canonical SMILES for 1,1-difluoropropyl hydrogen sulfate is CCC(F)(F)OS(=O)(=O)O.
What is the InChIKey of 1,1-difluoropropyl hydrogen sulfate?
The InChIKey is WUINMZMSWKFJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6F2O4S/c1-2-3(4,5)9-10(6,7)8/h2H2,1H3,(H,6,7,8).
What are the key properties of 1,1-difluoropropyl hydrogen sulfate?
1,1-difluoropropyl hydrogen sulfate has a molecular weight of 176.14 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoropropyl hydrogen sulfate is sourced from PubChem (CID 87623420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).