3,3-difluorocyclobutane-1-sulfonate

C4H5F2O3S- — CID 58557884

IUPAC3,3-difluorocyclobutane-1-sulfonate
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)/p-1
InChIKeyFKIBBZKKKSPMOW-UHFFFAOYSA-M
MW171.14 g/mol
LogP0.33
Rot. Bonds1

About 3,3-difluorocyclobutane-1-sulfonate

3,3-difluorocyclobutane-1-sulfonate (PubChem CID 58557884) has the molecular formula C4H5F2O3S- and a molecular weight of 171.14 g/mol. Its IUPAC name is 3,3-difluorocyclobutane-1-sulfonate.

Molecular Properties

Compound Name3,3-difluorocyclobutane-1-sulfonate
PubChem CID58557884
Molecular FormulaC4H5F2O3S-
Molecular Weight171.14 g/mol
Exact Mass170.99
IUPAC Name3,3-difluorocyclobutane-1-sulfonate
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)/p-1
InChIKeyFKIBBZKKKSPMOW-UHFFFAOYSA-M
XLogP0.33
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.14
LogP ≤ 50.33
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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Related Compounds

3,3-Difluorocyclobutane-1-sulfonyl chloride
CID 58557426
4,4,4-trifluorobutane-1-sulfonyl Chloride
CID 2761176
3-Fluorocyclobutane-1-sulfonyl chloride
CID 55263297
4,4-Difluorobutane-1-sulfonyl chloride
CID 84664402
3,3-Difluorobutane-1-sulfonyl chloride
CID 84664403
2,2-Difluorobutane-1-sulfonyl chloride
CID 105446602
3,3-Difluorocyclobutane-1-sulfonamide
CID 126756816
3,3,4,4,4-Pentafluorobutane-1-sulfonyl chloride
CID 55279085
3,3,4,4-Tetrafluorobutane-1-sulfonyl chloride
CID 137949872
5,5,5-Trifluoropentane-1-sulfonate
CID 17888240
4,4,4-Trifluorobutane-1-sulfonic acid
CID 18696191
2,2,2-Trifluoroethyl-methanesulfonate
CID 21470016

Frequently Asked Questions

What is the IUPAC name of 3,3-difluorocyclobutane-1-sulfonate?
The IUPAC name of 3,3-difluorocyclobutane-1-sulfonate (CID 58557884) is 3,3-difluorocyclobutane-1-sulfonate.
What is the SMILES notation for 3,3-difluorocyclobutane-1-sulfonate?
The canonical SMILES for 3,3-difluorocyclobutane-1-sulfonate is O=S(=O)([O-])C1CC(F)(F)C1.
What is the InChIKey of 3,3-difluorocyclobutane-1-sulfonate?
The InChIKey is FKIBBZKKKSPMOW-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3,3-difluorocyclobutane-1-sulfonate?
3,3-difluorocyclobutane-1-sulfonate has a molecular weight of 171.14 g/mol, XLogP of 0.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluorocyclobutane-1-sulfonate is sourced from PubChem (CID 58557884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).