3,4,4-trifluorobut-3-ene-1-sulfonic acid

C4H5F3O3S — CID 87155665

IUPAC3,4,4-trifluorobut-3-ene-1-sulfonic acid
SMILESO=S(=O)(O)CCC(F)=C(F)F
InChIInChI=1S/C4H5F3O3S/c5-3(4(6)7)1-2-11(8,9)10/h1-2H2,(H,8,9,10)
InChIKeyWRKCMLHZMLZNIL-UHFFFAOYSA-N
MW190.14 g/mol
LogP1.34
Rot. Bonds3

About 3,4,4-trifluorobut-3-ene-1-sulfonic acid

3,4,4-trifluorobut-3-ene-1-sulfonic acid (PubChem CID 87155665) has the molecular formula C4H5F3O3S and a molecular weight of 190.14 g/mol. Its IUPAC name is 3,4,4-trifluorobut-3-ene-1-sulfonic acid.

Molecular Properties

Compound Name3,4,4-trifluorobut-3-ene-1-sulfonic acid
PubChem CID87155665
Molecular FormulaC4H5F3O3S
Molecular Weight190.14 g/mol
Exact Mass189.99
IUPAC Name3,4,4-trifluorobut-3-ene-1-sulfonic acid
SMILESO=S(=O)(O)CCC(F)=C(F)F
InChIInChI=1S/C4H5F3O3S/c5-3(4(6)7)1-2-11(8,9)10/h1-2H2,(H,8,9,10)
InChIKeyWRKCMLHZMLZNIL-UHFFFAOYSA-N
XLogP1.34
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.14
LogP ≤ 51.34
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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Related Compounds

bis(3,4,4-trifluorobut-3-enylsulfonyl)methanone
CID 175058822
3-(3,4,4-trifluorobut-3-enylsulfonyl)propan-1-amine
CID 58684554
ethane-1,2-disulfonic acid;methane
CID 161397392
lithium;hydride;2-hydroxyethanesulfonic acid
CID 173041120
2-hydroxyethanesulfonic acid;silver
CID 87209091
calcium;ethane-1,2-disulfonic acid;hydride
CID 173073207
3-chlorobut-3-ene-1-sulfonic acid
CID 21496842
sodium;carbanide;2-hydroxyethanesulfonic acid
CID 134208843
sodium;hydride;2-hydroxyethanesulfonic acid
CID 173006152
4-amino-3-oxobutane-1-sulfonic acid
CID 15667652
potassium;3-amino-3-oxopropane-1-sulfonic acid;hydride
CID 173000399
octane-1,8-disulfonic acid
CID 18172926

Frequently Asked Questions

What is the IUPAC name of 3,4,4-trifluorobut-3-ene-1-sulfonic acid?
The IUPAC name of 3,4,4-trifluorobut-3-ene-1-sulfonic acid (CID 87155665) is 3,4,4-trifluorobut-3-ene-1-sulfonic acid.
What is the SMILES notation for 3,4,4-trifluorobut-3-ene-1-sulfonic acid?
The canonical SMILES for 3,4,4-trifluorobut-3-ene-1-sulfonic acid is O=S(=O)(O)CCC(F)=C(F)F.
What is the InChIKey of 3,4,4-trifluorobut-3-ene-1-sulfonic acid?
The InChIKey is WRKCMLHZMLZNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3O3S/c5-3(4(6)7)1-2-11(8,9)10/h1-2H2,(H,8,9,10).
What are the key properties of 3,4,4-trifluorobut-3-ene-1-sulfonic acid?
3,4,4-trifluorobut-3-ene-1-sulfonic acid has a molecular weight of 190.14 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trifluorobut-3-ene-1-sulfonic acid is sourced from PubChem (CID 87155665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).