6-methyl-2,2-dioxo-3-phenacyloxathiazin-4-one

C12H11NO5S — CID 118710201

IUPAC6-methyl-2,2-dioxo-3-phenacyloxathiazin-4-one
SMILESCC1=CC(=O)N(CC(=O)c2ccccc2)S(=O)(=O)O1
InChIInChI=1S/C12H11NO5S/c1-9-7-12(15)13(19(16,17)18-9)8-11(14)10-5-3-2-4-6-10/h2-7H,8H2,1H3
InChIKeyFATGRSGTHGRNLV-UHFFFAOYSA-N
MW281.29 g/mol
LogP0.88
Rot. Bonds3

About 6-methyl-2,2-dioxo-3-phenacyloxathiazin-4-one

6-methyl-2,2-dioxo-3-phenacyloxathiazin-4-one (PubChem CID 118710201) has the molecular formula C12H11NO5S and a molecular weight of 281.29 g/mol. Its IUPAC name is 6-methyl-2,2-dioxo-3-phenacyloxathiazin-4-one.

Molecular Properties

Compound Name6-methyl-2,2-dioxo-3-phenacyloxathiazin-4-one
PubChem CID118710201
Molecular FormulaC12H11NO5S
Molecular Weight281.29 g/mol
Exact Mass281.04
IUPAC Name6-methyl-2,2-dioxo-3-phenacyloxathiazin-4-one
SMILESCC1=CC(=O)N(CC(=O)c2ccccc2)S(=O)(=O)O1
InChIInChI=1S/C12H11NO5S/c1-9-7-12(15)13(19(16,17)18-9)8-11(14)10-5-3-2-4-6-10/h2-7H,8H2,1H3
InChIKeyFATGRSGTHGRNLV-UHFFFAOYSA-N
XLogP0.88
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2,2-dioxo-3-phenacyloxathiazin-4-one?
The IUPAC name of 6-methyl-2,2-dioxo-3-phenacyloxathiazin-4-one (CID 118710201) is 6-methyl-2,2-dioxo-3-phenacyloxathiazin-4-one.
What is the SMILES notation for 6-methyl-2,2-dioxo-3-phenacyloxathiazin-4-one?
The canonical SMILES for 6-methyl-2,2-dioxo-3-phenacyloxathiazin-4-one is CC1=CC(=O)N(CC(=O)c2ccccc2)S(=O)(=O)O1.
What is the InChIKey of 6-methyl-2,2-dioxo-3-phenacyloxathiazin-4-one?
The InChIKey is FATGRSGTHGRNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5S/c1-9-7-12(15)13(19(16,17)18-9)8-11(14)10-5-3-2-4-6-10/h2-7H,8H2,1H3.
What are the key properties of 6-methyl-2,2-dioxo-3-phenacyloxathiazin-4-one?
6-methyl-2,2-dioxo-3-phenacyloxathiazin-4-one has a molecular weight of 281.29 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2,2-dioxo-3-phenacyloxathiazin-4-one is sourced from PubChem (CID 118710201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).