5-fluoro-3,4-dihydrooxathiine 2,2-dioxide

C4H5FO3S — CID 89251384

IUPAC5-fluoro-3,4-dihydrooxathiine 2,2-dioxide
SMILESO=S1(=O)CCC(F)=CO1
InChIInChI=1S/C4H5FO3S/c5-4-1-2-9(6,7)8-3-4/h3H,1-2H2
InChIKeyWVFMVVHGMSHXQQ-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.55
Rot. Bonds

About 5-fluoro-3,4-dihydrooxathiine 2,2-dioxide

5-fluoro-3,4-dihydrooxathiine 2,2-dioxide (PubChem CID 89251384) has the molecular formula C4H5FO3S and a molecular weight of 152.15 g/mol. Its IUPAC name is 5-fluoro-3,4-dihydrooxathiine 2,2-dioxide.

Molecular Properties

Compound Name5-fluoro-3,4-dihydrooxathiine 2,2-dioxide
PubChem CID89251384
Molecular FormulaC4H5FO3S
Molecular Weight152.15 g/mol
Exact Mass151.99
IUPAC Name5-fluoro-3,4-dihydrooxathiine 2,2-dioxide
SMILESO=S1(=O)CCC(F)=CO1
InChIInChI=1S/C4H5FO3S/c5-4-1-2-9(6,7)8-3-4/h3H,1-2H2
InChIKeyWVFMVVHGMSHXQQ-UHFFFAOYSA-N
XLogP0.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-3,4-dihydrooxathiine 2,2-dioxide?
The IUPAC name of 5-fluoro-3,4-dihydrooxathiine 2,2-dioxide (CID 89251384) is 5-fluoro-3,4-dihydrooxathiine 2,2-dioxide.
What is the SMILES notation for 5-fluoro-3,4-dihydrooxathiine 2,2-dioxide?
The canonical SMILES for 5-fluoro-3,4-dihydrooxathiine 2,2-dioxide is O=S1(=O)CCC(F)=CO1.
What is the InChIKey of 5-fluoro-3,4-dihydrooxathiine 2,2-dioxide?
The InChIKey is WVFMVVHGMSHXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5FO3S/c5-4-1-2-9(6,7)8-3-4/h3H,1-2H2.
What are the key properties of 5-fluoro-3,4-dihydrooxathiine 2,2-dioxide?
5-fluoro-3,4-dihydrooxathiine 2,2-dioxide has a molecular weight of 152.15 g/mol, XLogP of 0.55, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3,4-dihydrooxathiine 2,2-dioxide is sourced from PubChem (CID 89251384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).