3-fluorobut-3-ene-2-sulfonic acid

C4H7FO3S — CID 87156431

IUPAC3-fluorobut-3-ene-2-sulfonic acid
SMILESC=C(F)C(C)S(=O)(=O)O
InChIInChI=1S/C4H7FO3S/c1-3(5)4(2)9(6,7)8/h4H,1H2,2H3,(H,6,7,8)
InChIKeyXAZVZLQNXKNCLV-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.75
Rot. Bonds2

About 3-fluorobut-3-ene-2-sulfonic acid

3-fluorobut-3-ene-2-sulfonic acid (PubChem CID 87156431) has the molecular formula C4H7FO3S and a molecular weight of 154.16 g/mol. Its IUPAC name is 3-fluorobut-3-ene-2-sulfonic acid.

Molecular Properties

Compound Name3-fluorobut-3-ene-2-sulfonic acid
PubChem CID87156431
Molecular FormulaC4H7FO3S
Molecular Weight154.16 g/mol
Exact Mass154.01
IUPAC Name3-fluorobut-3-ene-2-sulfonic acid
SMILESC=C(F)C(C)S(=O)(=O)O
InChIInChI=1S/C4H7FO3S/c1-3(5)4(2)9(6,7)8/h4H,1H2,2H3,(H,6,7,8)
InChIKeyXAZVZLQNXKNCLV-UHFFFAOYSA-N
XLogP0.75
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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 3-fluorobut-3-ene-2-sulfonic acid?
The IUPAC name of 3-fluorobut-3-ene-2-sulfonic acid (CID 87156431) is 3-fluorobut-3-ene-2-sulfonic acid.
What is the SMILES notation for 3-fluorobut-3-ene-2-sulfonic acid?
The canonical SMILES for 3-fluorobut-3-ene-2-sulfonic acid is C=C(F)C(C)S(=O)(=O)O.
What is the InChIKey of 3-fluorobut-3-ene-2-sulfonic acid?
The InChIKey is XAZVZLQNXKNCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7FO3S/c1-3(5)4(2)9(6,7)8/h4H,1H2,2H3,(H,6,7,8).
What are the key properties of 3-fluorobut-3-ene-2-sulfonic acid?
3-fluorobut-3-ene-2-sulfonic acid has a molecular weight of 154.16 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluorobut-3-ene-2-sulfonic acid is sourced from PubChem (CID 87156431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).