3-fluoro-6-methyl-2,2-dioxooxathiazin-4-one

C4H4FNO4S — CID 118588292

IUPAC3-fluoro-6-methyl-2,2-dioxooxathiazin-4-one
SMILESCC1=CC(=O)N(F)S(=O)(=O)O1
InChIInChI=1S/C4H4FNO4S/c1-3-2-4(7)6(5)11(8,9)10-3/h2H,1H3
InChIKeyQTWJOYUEKIEQLT-UHFFFAOYSA-N
MW181.14 g/mol
LogP-0.12
Rot. Bonds

About 3-fluoro-6-methyl-2,2-dioxooxathiazin-4-one

3-fluoro-6-methyl-2,2-dioxooxathiazin-4-one (PubChem CID 118588292) has the molecular formula C4H4FNO4S and a molecular weight of 181.14 g/mol. Its IUPAC name is 3-fluoro-6-methyl-2,2-dioxooxathiazin-4-one.

Molecular Properties

Compound Name3-fluoro-6-methyl-2,2-dioxooxathiazin-4-one
PubChem CID118588292
Molecular FormulaC4H4FNO4S
Molecular Weight181.14 g/mol
Exact Mass180.98
IUPAC Name3-fluoro-6-methyl-2,2-dioxooxathiazin-4-one
SMILESCC1=CC(=O)N(F)S(=O)(=O)O1
InChIInChI=1S/C4H4FNO4S/c1-3-2-4(7)6(5)11(8,9)10-3/h2H,1H3
InChIKeyQTWJOYUEKIEQLT-UHFFFAOYSA-N
XLogP-0.12
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.14
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-methyl-2,2-dioxooxathiazin-4-one?
The IUPAC name of 3-fluoro-6-methyl-2,2-dioxooxathiazin-4-one (CID 118588292) is 3-fluoro-6-methyl-2,2-dioxooxathiazin-4-one.
What is the SMILES notation for 3-fluoro-6-methyl-2,2-dioxooxathiazin-4-one?
The canonical SMILES for 3-fluoro-6-methyl-2,2-dioxooxathiazin-4-one is CC1=CC(=O)N(F)S(=O)(=O)O1.
What is the InChIKey of 3-fluoro-6-methyl-2,2-dioxooxathiazin-4-one?
The InChIKey is QTWJOYUEKIEQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4FNO4S/c1-3-2-4(7)6(5)11(8,9)10-3/h2H,1H3.
What are the key properties of 3-fluoro-6-methyl-2,2-dioxooxathiazin-4-one?
3-fluoro-6-methyl-2,2-dioxooxathiazin-4-one has a molecular weight of 181.14 g/mol, XLogP of -0.12, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-methyl-2,2-dioxooxathiazin-4-one is sourced from PubChem (CID 118588292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).