2,2,4,4,4-pentafluorobutane-1-sulfonic acid

C4H5F5O3S — CID 58070655

IUPAC2,2,4,4,4-pentafluorobutane-1-sulfonic acid
SMILESO=S(=O)(O)CC(F)(F)CC(F)(F)F
InChIInChI=1S/C4H5F5O3S/c5-3(6,1-4(7,8)9)2-13(10,11)12/h1-2H2,(H,10,11,12)
InChIKeyGPLAPTHXCOXFSW-UHFFFAOYSA-N
MW228.14 g/mol
LogP1.46
Rot. Bonds3

About 2,2,4,4,4-pentafluorobutane-1-sulfonic acid

2,2,4,4,4-pentafluorobutane-1-sulfonic acid (PubChem CID 58070655) has the molecular formula C4H5F5O3S and a molecular weight of 228.14 g/mol. Its IUPAC name is 2,2,4,4,4-pentafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name2,2,4,4,4-pentafluorobutane-1-sulfonic acid
PubChem CID58070655
Molecular FormulaC4H5F5O3S
Molecular Weight228.14 g/mol
Exact Mass227.99
IUPAC Name2,2,4,4,4-pentafluorobutane-1-sulfonic acid
SMILESO=S(=O)(O)CC(F)(F)CC(F)(F)F
InChIInChI=1S/C4H5F5O3S/c5-3(6,1-4(7,8)9)2-13(10,11)12/h1-2H2,(H,10,11,12)
InChIKeyGPLAPTHXCOXFSW-UHFFFAOYSA-N
XLogP1.46
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.14
LogP ≤ 51.46
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

4:2 Fluorotelomer sulfonic acid
CID 20734543
Poly(difluoromethylene), alpha-fluoro-omega-(2-sulfoethyl)-
CID 157411
1h-Tetrafluoroethanesulfonic acid
CID 53438102
1,1,2,2,3,3,4,4-Octafluorobutane-1-sulphonic acid
CID 3018003
Pfsa-H; C4H2F8O3S
CID 59736185
(Perfluoropentyl)methane-1-sulfonic acid
CID 139597513
4H-Perfluoropentanesulfonic acid
CID 139597747
FT-Pfsa; C4H5F5O3S
CID 85694534
4:2 Fluorotelomer sulfonate
CID 20734542
Hexafluoro-isopropylsulfonic acid
CID 14637647
4,4,4-trifluorobutane-1-sulfonyl Chloride
CID 2761176
4,4,5,5,5-Pentafluoropentane-1-sulfonyl chloride
CID 21973190

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,4-pentafluorobutane-1-sulfonic acid?
The IUPAC name of 2,2,4,4,4-pentafluorobutane-1-sulfonic acid (CID 58070655) is 2,2,4,4,4-pentafluorobutane-1-sulfonic acid.
What is the SMILES notation for 2,2,4,4,4-pentafluorobutane-1-sulfonic acid?
The canonical SMILES for 2,2,4,4,4-pentafluorobutane-1-sulfonic acid is O=S(=O)(O)CC(F)(F)CC(F)(F)F.
What is the InChIKey of 2,2,4,4,4-pentafluorobutane-1-sulfonic acid?
The InChIKey is GPLAPTHXCOXFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F5O3S/c5-3(6,1-4(7,8)9)2-13(10,11)12/h1-2H2,(H,10,11,12).
What are the key properties of 2,2,4,4,4-pentafluorobutane-1-sulfonic acid?
2,2,4,4,4-pentafluorobutane-1-sulfonic acid has a molecular weight of 228.14 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,4-pentafluorobutane-1-sulfonic acid is sourced from PubChem (CID 58070655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).