3-fluoroprop-2-enyl hydrogen sulfate

C3H5FO4S — CID 139432985

IUPAC3-fluoroprop-2-enyl hydrogen sulfate
SMILESO=S(=O)(O)OCC=CF
InChIInChI=1S/C3H5FO4S/c4-2-1-3-8-9(5,6)7/h1-2H,3H2,(H,5,6,7)
InChIKeyQVSYOCRAAGXCHL-UHFFFAOYSA-N
MW156.13 g/mol
LogP0.29
Rot. Bonds3

About 3-fluoroprop-2-enyl hydrogen sulfate

3-fluoroprop-2-enyl hydrogen sulfate (PubChem CID 139432985) has the molecular formula C3H5FO4S and a molecular weight of 156.13 g/mol. Its IUPAC name is 3-fluoroprop-2-enyl hydrogen sulfate.

Molecular Properties

Compound Name3-fluoroprop-2-enyl hydrogen sulfate
PubChem CID139432985
Molecular FormulaC3H5FO4S
Molecular Weight156.13 g/mol
Exact Mass155.99
IUPAC Name3-fluoroprop-2-enyl hydrogen sulfate
SMILESO=S(=O)(O)OCC=CF
InChIInChI=1S/C3H5FO4S/c4-2-1-3-8-9(5,6)7/h1-2H,3H2,(H,5,6,7)
InChIKeyQVSYOCRAAGXCHL-UHFFFAOYSA-N
XLogP0.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.13
LogP ≤ 50.29
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 3-fluoroprop-2-enyl hydrogen sulfate?
The IUPAC name of 3-fluoroprop-2-enyl hydrogen sulfate (CID 139432985) is 3-fluoroprop-2-enyl hydrogen sulfate.
What is the SMILES notation for 3-fluoroprop-2-enyl hydrogen sulfate?
The canonical SMILES for 3-fluoroprop-2-enyl hydrogen sulfate is O=S(=O)(O)OCC=CF.
What is the InChIKey of 3-fluoroprop-2-enyl hydrogen sulfate?
The InChIKey is QVSYOCRAAGXCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5FO4S/c4-2-1-3-8-9(5,6)7/h1-2H,3H2,(H,5,6,7).
What are the key properties of 3-fluoroprop-2-enyl hydrogen sulfate?
3-fluoroprop-2-enyl hydrogen sulfate has a molecular weight of 156.13 g/mol, XLogP of 0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoroprop-2-enyl hydrogen sulfate is sourced from PubChem (CID 139432985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).