4,4,4-trifluoro-3-(trifluoromethyl)butane-2-sulfonic acid

C5H6F6O3S — CID 87154646

IUPAC4,4,4-trifluoro-3-(trifluoromethyl)butane-2-sulfonic acid
SMILESCC(C(C(F)(F)F)C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C5H6F6O3S/c1-2(15(12,13)14)3(4(6,7)8)5(9,10)11/h2-3H,1H3,(H,12,13,14)
InChIKeyHYMDUNBRCDZFJS-UHFFFAOYSA-N
MW260.16 g/mol
LogP2.00
Rot. Bonds2

About 4,4,4-trifluoro-3-(trifluoromethyl)butane-2-sulfonic acid

4,4,4-trifluoro-3-(trifluoromethyl)butane-2-sulfonic acid (PubChem CID 87154646) has the molecular formula C5H6F6O3S and a molecular weight of 260.16 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(trifluoromethyl)butane-2-sulfonic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(trifluoromethyl)butane-2-sulfonic acid
PubChem CID87154646
Molecular FormulaC5H6F6O3S
Molecular Weight260.16 g/mol
Exact Mass259.99
IUPAC Name4,4,4-trifluoro-3-(trifluoromethyl)butane-2-sulfonic acid
SMILESCC(C(C(F)(F)F)C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C5H6F6O3S/c1-2(15(12,13)14)3(4(6,7)8)5(9,10)11/h2-3H,1H3,(H,12,13,14)
InChIKeyHYMDUNBRCDZFJS-UHFFFAOYSA-N
XLogP2.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.16
LogP ≤ 52.00
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

FT-Pfsa; C4H5F5O3S
CID 85694534
1,1,1-Trifluoro-2-(trifluoromethyl)butane-2-sulfonic acid
CID 21946948
1,1,1,3,3,3-Hexafluoro-2-methylpropane-2-sulfonic acid
CID 21946958
1,1,1-Trifluorobutane-2-sulfonic acid
CID 21946963
4,4,4-Trifluorobutane-2-sulfonic acid
CID 22253509
1,1,1,4,4,4-Hexafluorobutane-2-sulfonic acid
CID 23533132
2,2,4,4,4-Pentafluorobutane-1-sulfonic acid
CID 58070655
2,2,3,3,4-Pentafluorobutane-1-sulfonic acid
CID 58143045
4,4,5,5,5-Pentafluoropentane-2-sulfonic acid
CID 87154425
4,4,4-Trifluoro-3-(trifluoromethyl)butane-1-sulfonic acid
CID 87154647
4-Fluoro-3-methylbutane-2-sulfonic acid
CID 87154711
4-Fluoro-3-methylbutane-1-sulfonic acid
CID 87154713

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(trifluoromethyl)butane-2-sulfonic acid?
The IUPAC name of 4,4,4-trifluoro-3-(trifluoromethyl)butane-2-sulfonic acid (CID 87154646) is 4,4,4-trifluoro-3-(trifluoromethyl)butane-2-sulfonic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(trifluoromethyl)butane-2-sulfonic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(trifluoromethyl)butane-2-sulfonic acid is CC(C(C(F)(F)F)C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of 4,4,4-trifluoro-3-(trifluoromethyl)butane-2-sulfonic acid?
The InChIKey is HYMDUNBRCDZFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F6O3S/c1-2(15(12,13)14)3(4(6,7)8)5(9,10)11/h2-3H,1H3,(H,12,13,14).
What are the key properties of 4,4,4-trifluoro-3-(trifluoromethyl)butane-2-sulfonic acid?
4,4,4-trifluoro-3-(trifluoromethyl)butane-2-sulfonic acid has a molecular weight of 260.16 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(trifluoromethyl)butane-2-sulfonic acid is sourced from PubChem (CID 87154646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).