4-fluorobut-3-ene-1-sulfonic acid

C4H7FO3S — CID 90977669

IUPAC4-fluorobut-3-ene-1-sulfonic acid
SMILESO=S(=O)(O)CCC=CF
InChIInChI=1S/C4H7FO3S/c5-3-1-2-4-9(6,7)8/h1,3H,2,4H2,(H,6,7,8)
InChIKeyHOKRTDXKKKQGIT-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.75
Rot. Bonds3

About 4-fluorobut-3-ene-1-sulfonic acid

4-fluorobut-3-ene-1-sulfonic acid (PubChem CID 90977669) has the molecular formula C4H7FO3S and a molecular weight of 154.16 g/mol. Its IUPAC name is 4-fluorobut-3-ene-1-sulfonic acid.

Molecular Properties

Compound Name4-fluorobut-3-ene-1-sulfonic acid
PubChem CID90977669
Molecular FormulaC4H7FO3S
Molecular Weight154.16 g/mol
Exact Mass154.01
IUPAC Name4-fluorobut-3-ene-1-sulfonic acid
SMILESO=S(=O)(O)CCC=CF
InChIInChI=1S/C4H7FO3S/c5-3-1-2-4-9(6,7)8/h1,3H,2,4H2,(H,6,7,8)
InChIKeyHOKRTDXKKKQGIT-UHFFFAOYSA-N
XLogP0.75
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-fluorobut-3-ene-1-sulfonic acid?
The IUPAC name of 4-fluorobut-3-ene-1-sulfonic acid (CID 90977669) is 4-fluorobut-3-ene-1-sulfonic acid.
What is the SMILES notation for 4-fluorobut-3-ene-1-sulfonic acid?
The canonical SMILES for 4-fluorobut-3-ene-1-sulfonic acid is O=S(=O)(O)CCC=CF.
What is the InChIKey of 4-fluorobut-3-ene-1-sulfonic acid?
The InChIKey is HOKRTDXKKKQGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7FO3S/c5-3-1-2-4-9(6,7)8/h1,3H,2,4H2,(H,6,7,8).
What are the key properties of 4-fluorobut-3-ene-1-sulfonic acid?
4-fluorobut-3-ene-1-sulfonic acid has a molecular weight of 154.16 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorobut-3-ene-1-sulfonic acid is sourced from PubChem (CID 90977669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).