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

C4H4FNO4S — CID 118588309

IUPAC5-fluoro-6-methyl-2,2-dioxooxathiazin-4-one
SMILESCC1=C(F)C(=O)NS(=O)(=O)O1
InChIInChI=1S/C4H4FNO4S/c1-2-3(5)4(7)6-11(8,9)10-2/h1H3,(H,6,7)
InChIKeyNBVJRCVVCDLCDW-UHFFFAOYSA-N
MW181.14 g/mol
LogP-0.42
Rot. Bonds

About 5-fluoro-6-methyl-2,2-dioxooxathiazin-4-one

5-fluoro-6-methyl-2,2-dioxooxathiazin-4-one (PubChem CID 118588309) has the molecular formula C4H4FNO4S and a molecular weight of 181.14 g/mol. Its IUPAC name is 5-fluoro-6-methyl-2,2-dioxooxathiazin-4-one.

Molecular Properties

Compound Name5-fluoro-6-methyl-2,2-dioxooxathiazin-4-one
PubChem CID118588309
Molecular FormulaC4H4FNO4S
Molecular Weight181.14 g/mol
Exact Mass180.98
IUPAC Name5-fluoro-6-methyl-2,2-dioxooxathiazin-4-one
SMILESCC1=C(F)C(=O)NS(=O)(=O)O1
InChIInChI=1S/C4H4FNO4S/c1-2-3(5)4(7)6-11(8,9)10-2/h1H3,(H,6,7)
InChIKeyNBVJRCVVCDLCDW-UHFFFAOYSA-N
XLogP-0.42
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.14
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-methyl-2,2-dioxooxathiazin-4-one?
The IUPAC name of 5-fluoro-6-methyl-2,2-dioxooxathiazin-4-one (CID 118588309) is 5-fluoro-6-methyl-2,2-dioxooxathiazin-4-one.
What is the SMILES notation for 5-fluoro-6-methyl-2,2-dioxooxathiazin-4-one?
The canonical SMILES for 5-fluoro-6-methyl-2,2-dioxooxathiazin-4-one is CC1=C(F)C(=O)NS(=O)(=O)O1.
What is the InChIKey of 5-fluoro-6-methyl-2,2-dioxooxathiazin-4-one?
The InChIKey is NBVJRCVVCDLCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4FNO4S/c1-2-3(5)4(7)6-11(8,9)10-2/h1H3,(H,6,7).
What are the key properties of 5-fluoro-6-methyl-2,2-dioxooxathiazin-4-one?
5-fluoro-6-methyl-2,2-dioxooxathiazin-4-one has a molecular weight of 181.14 g/mol, XLogP of -0.42, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-methyl-2,2-dioxooxathiazin-4-one is sourced from PubChem (CID 118588309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).