4,4,4-trifluorobutane-2-sulfonate

C4H6F3O3S- — CID 22253508

IUPAC4,4,4-trifluorobutane-2-sulfonate
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)/p-1
InChIKeyBYAARKWYOKPULP-UHFFFAOYSA-M
MW191.15 g/mol
LogP0.87
Rot. Bonds2

About 4,4,4-trifluorobutane-2-sulfonate

4,4,4-trifluorobutane-2-sulfonate (PubChem CID 22253508) has the molecular formula C4H6F3O3S- and a molecular weight of 191.15 g/mol. Its IUPAC name is 4,4,4-trifluorobutane-2-sulfonate.

Molecular Properties

Compound Name4,4,4-trifluorobutane-2-sulfonate
PubChem CID22253508
Molecular FormulaC4H6F3O3S-
Molecular Weight191.15 g/mol
Exact Mass191.00
IUPAC Name4,4,4-trifluorobutane-2-sulfonate
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)/p-1
InChIKeyBYAARKWYOKPULP-UHFFFAOYSA-M
XLogP0.87
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.15
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobutane-2-sulfonate?
The IUPAC name of 4,4,4-trifluorobutane-2-sulfonate (CID 22253508) is 4,4,4-trifluorobutane-2-sulfonate.
What is the SMILES notation for 4,4,4-trifluorobutane-2-sulfonate?
The canonical SMILES for 4,4,4-trifluorobutane-2-sulfonate is CC(CC(F)(F)F)S(=O)(=O)[O-].
What is the InChIKey of 4,4,4-trifluorobutane-2-sulfonate?
The InChIKey is BYAARKWYOKPULP-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4,4,4-trifluorobutane-2-sulfonate?
4,4,4-trifluorobutane-2-sulfonate has a molecular weight of 191.15 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobutane-2-sulfonate is sourced from PubChem (CID 22253508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).