1,1,1-trifluorobut-3-ene-2-sulfonic acid

C4H5F3O3S — CID 174517361

IUPAC1,1,1-trifluorobut-3-ene-2-sulfonic acid
SMILESC=CC(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C4H5F3O3S/c1-2-3(4(5,6)7)11(8,9)10/h2-3H,1H2,(H,8,9,10)
InChIKeyABVKDWXGBGQBJP-UHFFFAOYSA-N
MW190.14 g/mol
LogP0.99
Rot. Bonds2

About 1,1,1-trifluorobut-3-ene-2-sulfonic acid

1,1,1-trifluorobut-3-ene-2-sulfonic acid (PubChem CID 174517361) has the molecular formula C4H5F3O3S and a molecular weight of 190.14 g/mol. Its IUPAC name is 1,1,1-trifluorobut-3-ene-2-sulfonic acid.

Molecular Properties

Compound Name1,1,1-trifluorobut-3-ene-2-sulfonic acid
PubChem CID174517361
Molecular FormulaC4H5F3O3S
Molecular Weight190.14 g/mol
Exact Mass189.99
IUPAC Name1,1,1-trifluorobut-3-ene-2-sulfonic acid
SMILESC=CC(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C4H5F3O3S/c1-2-3(4(5,6)7)11(8,9)10/h2-3H,1H2,(H,8,9,10)
InChIKeyABVKDWXGBGQBJP-UHFFFAOYSA-N
XLogP0.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.14
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorobut-3-ene-2-sulfonic acid?
The IUPAC name of 1,1,1-trifluorobut-3-ene-2-sulfonic acid (CID 174517361) is 1,1,1-trifluorobut-3-ene-2-sulfonic acid.
What is the SMILES notation for 1,1,1-trifluorobut-3-ene-2-sulfonic acid?
The canonical SMILES for 1,1,1-trifluorobut-3-ene-2-sulfonic acid is C=CC(C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of 1,1,1-trifluorobut-3-ene-2-sulfonic acid?
The InChIKey is ABVKDWXGBGQBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3O3S/c1-2-3(4(5,6)7)11(8,9)10/h2-3H,1H2,(H,8,9,10).
What are the key properties of 1,1,1-trifluorobut-3-ene-2-sulfonic acid?
1,1,1-trifluorobut-3-ene-2-sulfonic acid has a molecular weight of 190.14 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorobut-3-ene-2-sulfonic acid is sourced from PubChem (CID 174517361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).