(4-fluoro-2,2-dioxooxathiolan-5-yl) methanesulfonate

C4H7FO6S2 — CID 166781333

IUPAC(4-fluoro-2,2-dioxooxathiolan-5-yl) methanesulfonate
SMILESCS(=O)(=O)OC1OS(=O)(=O)CC1F
InChIInChI=1S/C4H7FO6S2/c1-12(6,7)10-4-3(5)2-13(8,9)11-4/h3-4H,2H2,1H3
InChIKeyGKCXYLHEUPUCLM-UHFFFAOYSA-N
MW234.23 g/mol
LogP-1.01
Rot. Bonds2

About (4-fluoro-2,2-dioxooxathiolan-5-yl) methanesulfonate

(4-fluoro-2,2-dioxooxathiolan-5-yl) methanesulfonate (PubChem CID 166781333) has the molecular formula C4H7FO6S2 and a molecular weight of 234.23 g/mol. Its IUPAC name is (4-fluoro-2,2-dioxooxathiolan-5-yl) methanesulfonate.

Molecular Properties

Compound Name(4-fluoro-2,2-dioxooxathiolan-5-yl) methanesulfonate
PubChem CID166781333
Molecular FormulaC4H7FO6S2
Molecular Weight234.23 g/mol
Exact Mass233.97
IUPAC Name(4-fluoro-2,2-dioxooxathiolan-5-yl) methanesulfonate
SMILESCS(=O)(=O)OC1OS(=O)(=O)CC1F
InChIInChI=1S/C4H7FO6S2/c1-12(6,7)10-4-3(5)2-13(8,9)11-4/h3-4H,2H2,1H3
InChIKeyGKCXYLHEUPUCLM-UHFFFAOYSA-N
XLogP-1.01
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 5-1.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (4-fluoro-2,2-dioxooxathiolan-5-yl) methanesulfonate 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 (4-fluoro-2,2-dioxooxathiolan-5-yl) methanesulfonate?
The IUPAC name of (4-fluoro-2,2-dioxooxathiolan-5-yl) methanesulfonate (CID 166781333) is (4-fluoro-2,2-dioxooxathiolan-5-yl) methanesulfonate.
What is the SMILES notation for (4-fluoro-2,2-dioxooxathiolan-5-yl) methanesulfonate?
The canonical SMILES for (4-fluoro-2,2-dioxooxathiolan-5-yl) methanesulfonate is CS(=O)(=O)OC1OS(=O)(=O)CC1F.
What is the InChIKey of (4-fluoro-2,2-dioxooxathiolan-5-yl) methanesulfonate?
The InChIKey is GKCXYLHEUPUCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7FO6S2/c1-12(6,7)10-4-3(5)2-13(8,9)11-4/h3-4H,2H2,1H3.
What are the key properties of (4-fluoro-2,2-dioxooxathiolan-5-yl) methanesulfonate?
(4-fluoro-2,2-dioxooxathiolan-5-yl) methanesulfonate has a molecular weight of 234.23 g/mol, XLogP of -1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2,2-dioxooxathiolan-5-yl) methanesulfonate is sourced from PubChem (CID 166781333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).