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

C4H7FO6S2 — CID 155217737

IUPAC(5-fluoro-2,2-dioxooxathiolan-4-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CS(=O)(=O)OC1F
InChIInChI=1S/C4H7FO6S2/c1-12(6,7)10-3-2-13(8,9)11-4(3)5/h3-4H,2H2,1H3
InChIKeyVMCLBIKRKVLAGF-UHFFFAOYSA-N
MW234.23 g/mol
LogP-1.01
Rot. Bonds2

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

(5-fluoro-2,2-dioxooxathiolan-4-yl) methanesulfonate (PubChem CID 155217737) has the molecular formula C4H7FO6S2 and a molecular weight of 234.23 g/mol. Its IUPAC name is (5-fluoro-2,2-dioxooxathiolan-4-yl) methanesulfonate.

Molecular Properties

Compound Name(5-fluoro-2,2-dioxooxathiolan-4-yl) methanesulfonate
PubChem CID155217737
Molecular FormulaC4H7FO6S2
Molecular Weight234.23 g/mol
Exact Mass233.97
IUPAC Name(5-fluoro-2,2-dioxooxathiolan-4-yl) methanesulfonate
SMILESCS(=O)(=O)OC1CS(=O)(=O)OC1F
InChIInChI=1S/C4H7FO6S2/c1-12(6,7)10-3-2-13(8,9)11-4(3)5/h3-4H,2H2,1H3
InChIKeyVMCLBIKRKVLAGF-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'}

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2,2-dioxooxathiolan-4-yl) methanesulfonate?
The IUPAC name of (5-fluoro-2,2-dioxooxathiolan-4-yl) methanesulfonate (CID 155217737) is (5-fluoro-2,2-dioxooxathiolan-4-yl) methanesulfonate.
What is the SMILES notation for (5-fluoro-2,2-dioxooxathiolan-4-yl) methanesulfonate?
The canonical SMILES for (5-fluoro-2,2-dioxooxathiolan-4-yl) methanesulfonate is CS(=O)(=O)OC1CS(=O)(=O)OC1F.
What is the InChIKey of (5-fluoro-2,2-dioxooxathiolan-4-yl) methanesulfonate?
The InChIKey is VMCLBIKRKVLAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7FO6S2/c1-12(6,7)10-3-2-13(8,9)11-4(3)5/h3-4H,2H2,1H3.
What are the key properties of (5-fluoro-2,2-dioxooxathiolan-4-yl) methanesulfonate?
(5-fluoro-2,2-dioxooxathiolan-4-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 (5-fluoro-2,2-dioxooxathiolan-4-yl) methanesulfonate is sourced from PubChem (CID 155217737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).