potassium 3,3-difluorocyclobutane-1-sulfonate

C4H5F2KO3S — CID 86660435

IUPACpotassium 3,3-difluorocyclobutane-1-sulfonate
SMILESO=S(=O)([O-])C1CC(F)(F)C1.[K+]
InChIInChI=1S/C4H6F2O3S.K/c5-4(6)1-3(2-4)10(7,8)9;/h3H,1-2H2,(H,7,8,9);/q;+1/p-1
InChIKeySHPUJVUYDYFLBF-UHFFFAOYSA-M
MW210.24 g/mol
LogP-2.67
Rot. Bonds1

About potassium 3,3-difluorocyclobutane-1-sulfonate

potassium 3,3-difluorocyclobutane-1-sulfonate (PubChem CID 86660435) has the molecular formula C4H5F2KO3S and a molecular weight of 210.24 g/mol. Its IUPAC name is potassium 3,3-difluorocyclobutane-1-sulfonate.

Molecular Properties

Compound Namepotassium 3,3-difluorocyclobutane-1-sulfonate
PubChem CID86660435
Molecular FormulaC4H5F2KO3S
Molecular Weight210.24 g/mol
Exact Mass209.96
IUPAC Namepotassium 3,3-difluorocyclobutane-1-sulfonate
SMILESO=S(=O)([O-])C1CC(F)(F)C1.[K+]
InChIInChI=1S/C4H6F2O3S.K/c5-4(6)1-3(2-4)10(7,8)9;/h3H,1-2H2,(H,7,8,9);/q;+1/p-1
InChIKeySHPUJVUYDYFLBF-UHFFFAOYSA-M
XLogP-2.67
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 5-2.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze potassium 3,3-difluorocyclobutane-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 3,3-difluorocyclobutane-1-sulfonate?
The IUPAC name of potassium 3,3-difluorocyclobutane-1-sulfonate (CID 86660435) is potassium 3,3-difluorocyclobutane-1-sulfonate.
What is the SMILES notation for potassium 3,3-difluorocyclobutane-1-sulfonate?
The canonical SMILES for potassium 3,3-difluorocyclobutane-1-sulfonate is O=S(=O)([O-])C1CC(F)(F)C1.[K+].
What is the InChIKey of potassium 3,3-difluorocyclobutane-1-sulfonate?
The InChIKey is SHPUJVUYDYFLBF-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6F2O3S.K/c5-4(6)1-3(2-4)10(7,8)9;/h3H,1-2H2,(H,7,8,9);/q;+1/p-1.
What are the key properties of potassium 3,3-difluorocyclobutane-1-sulfonate?
potassium 3,3-difluorocyclobutane-1-sulfonate has a molecular weight of 210.24 g/mol, XLogP of -2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3,3-difluorocyclobutane-1-sulfonate is sourced from PubChem (CID 86660435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).