potassium 1,1,2-trifluorobutane-1-sulfonate

C4H6F3KO3S — CID 87673445

IUPACpotassium 1,1,2-trifluorobutane-1-sulfonate
SMILESCCC(F)C(F)(F)S(=O)(=O)[O-].[K+]
InChIInChI=1S/C4H7F3O3S.K/c1-2-3(5)4(6,7)11(8,9)10;/h3H,2H2,1H3,(H,8,9,10);/q;+1/p-1
InChIKeyKUNAQKFHDWVRJI-UHFFFAOYSA-M
MW230.25 g/mol
LogP-2.12
Rot. Bonds3

About potassium 1,1,2-trifluorobutane-1-sulfonate

potassium 1,1,2-trifluorobutane-1-sulfonate (PubChem CID 87673445) has the molecular formula C4H6F3KO3S and a molecular weight of 230.25 g/mol. Its IUPAC name is potassium 1,1,2-trifluorobutane-1-sulfonate.

Molecular Properties

Compound Namepotassium 1,1,2-trifluorobutane-1-sulfonate
PubChem CID87673445
Molecular FormulaC4H6F3KO3S
Molecular Weight230.25 g/mol
Exact Mass229.96
IUPAC Namepotassium 1,1,2-trifluorobutane-1-sulfonate
SMILESCCC(F)C(F)(F)S(=O)(=O)[O-].[K+]
InChIInChI=1S/C4H7F3O3S.K/c1-2-3(5)4(6,7)11(8,9)10;/h3H,2H2,1H3,(H,8,9,10);/q;+1/p-1
InChIKeyKUNAQKFHDWVRJI-UHFFFAOYSA-M
XLogP-2.12
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 5-2.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze potassium 1,1,2-trifluorobutane-1-sulfonate 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 potassium 1,1,2-trifluorobutane-1-sulfonate?
The IUPAC name of potassium 1,1,2-trifluorobutane-1-sulfonate (CID 87673445) is potassium 1,1,2-trifluorobutane-1-sulfonate.
What is the SMILES notation for potassium 1,1,2-trifluorobutane-1-sulfonate?
The canonical SMILES for potassium 1,1,2-trifluorobutane-1-sulfonate is CCC(F)C(F)(F)S(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 1,1,2-trifluorobutane-1-sulfonate?
The InChIKey is KUNAQKFHDWVRJI-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H7F3O3S.K/c1-2-3(5)4(6,7)11(8,9)10;/h3H,2H2,1H3,(H,8,9,10);/q;+1/p-1.
What are the key properties of potassium 1,1,2-trifluorobutane-1-sulfonate?
potassium 1,1,2-trifluorobutane-1-sulfonate has a molecular weight of 230.25 g/mol, XLogP of -2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1,1,2-trifluorobutane-1-sulfonate is sourced from PubChem (CID 87673445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).