4,4,4-trifluorobutane-2-sulfonic acid

C4H7F3O3S — CID 22253509

IUPAC4,4,4-trifluorobutane-2-sulfonic acid
SMILESCC(CC(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C4H7F3O3S/c1-3(11(8,9)10)2-4(5,6)7/h3H,2H2,1H3,(H,8,9,10)
InChIKeyBYAARKWYOKPULP-UHFFFAOYSA-N
MW192.16 g/mol
LogP1.22
Rot. Bonds2

About 4,4,4-trifluorobutane-2-sulfonic acid

4,4,4-trifluorobutane-2-sulfonic acid (PubChem CID 22253509) has the molecular formula C4H7F3O3S and a molecular weight of 192.16 g/mol. Its IUPAC name is 4,4,4-trifluorobutane-2-sulfonic acid.

Molecular Properties

Compound Name4,4,4-trifluorobutane-2-sulfonic acid
PubChem CID22253509
Molecular FormulaC4H7F3O3S
Molecular Weight192.16 g/mol
Exact Mass192.01
IUPAC Name4,4,4-trifluorobutane-2-sulfonic acid
SMILESCC(CC(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C4H7F3O3S/c1-3(11(8,9)10)2-4(5,6)7/h3H,2H2,1H3,(H,8,9,10)
InChIKeyBYAARKWYOKPULP-UHFFFAOYSA-N
XLogP1.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.16
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,4,4-trifluorobutane-2-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobutane-2-sulfonic acid?
The IUPAC name of 4,4,4-trifluorobutane-2-sulfonic acid (CID 22253509) is 4,4,4-trifluorobutane-2-sulfonic acid.
What is the SMILES notation for 4,4,4-trifluorobutane-2-sulfonic acid?
The canonical SMILES for 4,4,4-trifluorobutane-2-sulfonic acid is CC(CC(F)(F)F)S(=O)(=O)O.
What is the InChIKey of 4,4,4-trifluorobutane-2-sulfonic acid?
The InChIKey is BYAARKWYOKPULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3O3S/c1-3(11(8,9)10)2-4(5,6)7/h3H,2H2,1H3,(H,8,9,10).
What are the key properties of 4,4,4-trifluorobutane-2-sulfonic acid?
4,4,4-trifluorobutane-2-sulfonic acid has a molecular weight of 192.16 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobutane-2-sulfonic acid is sourced from PubChem (CID 22253509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).