3,3,4,4,4-pentafluoro-1-hydroxybutane-1-sulfonic acid

C4H5F5O4S — CID 163324017

IUPAC3,3,4,4,4-pentafluoro-1-hydroxybutane-1-sulfonic acid
SMILESO=S(=O)(O)C(O)CC(F)(F)C(F)(F)F
InChIInChI=1S/C4H5F5O4S/c5-3(6,4(7,8)9)1-2(10)14(11,12)13/h2,10H,1H2,(H,11,12,13)
InChIKeyNPDKKUMXYIXYGI-UHFFFAOYSA-N
MW244.14 g/mol
LogP0.78
Rot. Bonds3

About 3,3,4,4,4-pentafluoro-1-hydroxybutane-1-sulfonic acid

3,3,4,4,4-pentafluoro-1-hydroxybutane-1-sulfonic acid (PubChem CID 163324017) has the molecular formula C4H5F5O4S and a molecular weight of 244.14 g/mol. Its IUPAC name is 3,3,4,4,4-pentafluoro-1-hydroxybutane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,4,4,4-pentafluoro-1-hydroxybutane-1-sulfonic acid
PubChem CID163324017
Molecular FormulaC4H5F5O4S
Molecular Weight244.14 g/mol
Exact Mass243.98
IUPAC Name3,3,4,4,4-pentafluoro-1-hydroxybutane-1-sulfonic acid
SMILESO=S(=O)(O)C(O)CC(F)(F)C(F)(F)F
InChIInChI=1S/C4H5F5O4S/c5-3(6,4(7,8)9)1-2(10)14(11,12)13/h2,10H,1H2,(H,11,12,13)
InChIKeyNPDKKUMXYIXYGI-UHFFFAOYSA-N
XLogP0.78
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.14
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,3,4,4,4-pentafluoro-1-hydroxybutane-1-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 3,3,4,4,4-pentafluoro-1-hydroxybutane-1-sulfonic acid?
The IUPAC name of 3,3,4,4,4-pentafluoro-1-hydroxybutane-1-sulfonic acid (CID 163324017) is 3,3,4,4,4-pentafluoro-1-hydroxybutane-1-sulfonic acid.
What is the SMILES notation for 3,3,4,4,4-pentafluoro-1-hydroxybutane-1-sulfonic acid?
The canonical SMILES for 3,3,4,4,4-pentafluoro-1-hydroxybutane-1-sulfonic acid is O=S(=O)(O)C(O)CC(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,4-pentafluoro-1-hydroxybutane-1-sulfonic acid?
The InChIKey is NPDKKUMXYIXYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F5O4S/c5-3(6,4(7,8)9)1-2(10)14(11,12)13/h2,10H,1H2,(H,11,12,13).
What are the key properties of 3,3,4,4,4-pentafluoro-1-hydroxybutane-1-sulfonic acid?
3,3,4,4,4-pentafluoro-1-hydroxybutane-1-sulfonic acid has a molecular weight of 244.14 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,4-pentafluoro-1-hydroxybutane-1-sulfonic acid is sourced from PubChem (CID 163324017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).