3,3,4,4,4-pentafluorobutane-2-sulfonic acid

C4H5F5O3S — CID 87154965

IUPAC3,3,4,4,4-pentafluorobutane-2-sulfonic acid
SMILESCC(C(F)(F)C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C4H5F5O3S/c1-2(13(10,11)12)3(5,6)4(7,8)9/h2H,1H3,(H,10,11,12)
InChIKeyNEYRFVGCVKMRCN-UHFFFAOYSA-N
MW228.14 g/mol
LogP1.46
Rot. Bonds2

About 3,3,4,4,4-pentafluorobutane-2-sulfonic acid

3,3,4,4,4-pentafluorobutane-2-sulfonic acid (PubChem CID 87154965) has the molecular formula C4H5F5O3S and a molecular weight of 228.14 g/mol. Its IUPAC name is 3,3,4,4,4-pentafluorobutane-2-sulfonic acid.

Molecular Properties

Compound Name3,3,4,4,4-pentafluorobutane-2-sulfonic acid
PubChem CID87154965
Molecular FormulaC4H5F5O3S
Molecular Weight228.14 g/mol
Exact Mass227.99
IUPAC Name3,3,4,4,4-pentafluorobutane-2-sulfonic acid
SMILESCC(C(F)(F)C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C4H5F5O3S/c1-2(13(10,11)12)3(5,6)4(7,8)9/h2H,1H3,(H,10,11,12)
InChIKeyNEYRFVGCVKMRCN-UHFFFAOYSA-N
XLogP1.46
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3,3,4,4,4-pentafluorobutane-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

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
FT-Pfsa; C4H5F5O3S
CID 85694534
Hexafluoro-isopropylsulfonic acid
CID 14637647
3,3-Difluorobutane-1-sulfonyl chloride
CID 84664403
2,2-Difluorobutane-1-sulfonyl chloride
CID 105446602
1H, 1H, 2H, 2H-perfluoro(1,2-13C2)hexanesulfonate
CID 165360292
FT-sulfonic_acid; C4H3F7O3S
CID 17973436

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,4-pentafluorobutane-2-sulfonic acid?
The IUPAC name of 3,3,4,4,4-pentafluorobutane-2-sulfonic acid (CID 87154965) is 3,3,4,4,4-pentafluorobutane-2-sulfonic acid.
What is the SMILES notation for 3,3,4,4,4-pentafluorobutane-2-sulfonic acid?
The canonical SMILES for 3,3,4,4,4-pentafluorobutane-2-sulfonic acid is CC(C(F)(F)C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of 3,3,4,4,4-pentafluorobutane-2-sulfonic acid?
The InChIKey is NEYRFVGCVKMRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F5O3S/c1-2(13(10,11)12)3(5,6)4(7,8)9/h2H,1H3,(H,10,11,12).
What are the key properties of 3,3,4,4,4-pentafluorobutane-2-sulfonic acid?
3,3,4,4,4-pentafluorobutane-2-sulfonic acid has a molecular weight of 228.14 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,4-pentafluorobutane-2-sulfonic acid is sourced from PubChem (CID 87154965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).