3,3-difluorocyclobutane-1-sulfonic acid

C4H6F2O3S — CID 58557885

IUPAC3,3-difluorocyclobutane-1-sulfonic acid
SMILESO=S(=O)(O)C1CC(F)(F)C1
InChIInChI=1S/C4H6F2O3S/c5-4(6)1-3(2-4)10(7,8)9/h3H,1-2H2,(H,7,8,9)
InChIKeyFKIBBZKKKSPMOW-UHFFFAOYSA-N
MW172.15 g/mol
LogP0.67
Rot. Bonds1

About 3,3-difluorocyclobutane-1-sulfonic acid

3,3-difluorocyclobutane-1-sulfonic acid (PubChem CID 58557885) has the molecular formula C4H6F2O3S and a molecular weight of 172.15 g/mol. Its IUPAC name is 3,3-difluorocyclobutane-1-sulfonic acid.

Molecular Properties

Compound Name3,3-difluorocyclobutane-1-sulfonic acid
PubChem CID58557885
Molecular FormulaC4H6F2O3S
Molecular Weight172.15 g/mol
Exact Mass172.00
IUPAC Name3,3-difluorocyclobutane-1-sulfonic acid
SMILESO=S(=O)(O)C1CC(F)(F)C1
InChIInChI=1S/C4H6F2O3S/c5-4(6)1-3(2-4)10(7,8)9/h3H,1-2H2,(H,7,8,9)
InChIKeyFKIBBZKKKSPMOW-UHFFFAOYSA-N
XLogP0.67
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.15
LogP ≤ 50.67
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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Frequently Asked Questions

What is the IUPAC name of 3,3-difluorocyclobutane-1-sulfonic acid?
The IUPAC name of 3,3-difluorocyclobutane-1-sulfonic acid (CID 58557885) is 3,3-difluorocyclobutane-1-sulfonic acid.
What is the SMILES notation for 3,3-difluorocyclobutane-1-sulfonic acid?
The canonical SMILES for 3,3-difluorocyclobutane-1-sulfonic acid is O=S(=O)(O)C1CC(F)(F)C1.
What is the InChIKey of 3,3-difluorocyclobutane-1-sulfonic acid?
The InChIKey is FKIBBZKKKSPMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F2O3S/c5-4(6)1-3(2-4)10(7,8)9/h3H,1-2H2,(H,7,8,9).
What are the key properties of 3,3-difluorocyclobutane-1-sulfonic acid?
3,3-difluorocyclobutane-1-sulfonic acid has a molecular weight of 172.15 g/mol, XLogP of 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluorocyclobutane-1-sulfonic acid is sourced from PubChem (CID 58557885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).