5-chloro-6-(113C)methyl-2,2-dioxo(5,6-13C2)oxathiazin-4-one

C4H4ClNO4S — CID 169436022

IUPAC5-chloro-6-(113C)methyl-2,2-dioxo(5,6-13C2)oxathiazin-4-one
SMILES[13CH3][13C]1=[13C](Cl)C(=O)NS(=O)(=O)O1
InChIInChI=1S/C4H4ClNO4S/c1-2-3(5)4(7)6-11(8,9)10-2/h1H3,(H,6,7)/i1+1,2+1,3+1
InChIKeyYVZOKLTZSNJEQX-VMIGTVKRSA-N
MW200.58 g/mol
LogP-0.15
Rot. Bonds

About 5-chloro-6-(113C)methyl-2,2-dioxo(5,6-13C2)oxathiazin-4-one

5-chloro-6-(113C)methyl-2,2-dioxo(5,6-13C2)oxathiazin-4-one (PubChem CID 169436022) has the molecular formula C4H4ClNO4S and a molecular weight of 200.58 g/mol. Its IUPAC name is 5-chloro-6-(113C)methyl-2,2-dioxo(5,6-13C2)oxathiazin-4-one.

Molecular Properties

Compound Name5-chloro-6-(113C)methyl-2,2-dioxo(5,6-13C2)oxathiazin-4-one
PubChem CID169436022
Molecular FormulaC4H4ClNO4S
Molecular Weight200.58 g/mol
Exact Mass199.97
IUPAC Name5-chloro-6-(113C)methyl-2,2-dioxo(5,6-13C2)oxathiazin-4-one
SMILES[13CH3][13C]1=[13C](Cl)C(=O)NS(=O)(=O)O1
InChIInChI=1S/C4H4ClNO4S/c1-2-3(5)4(7)6-11(8,9)10-2/h1H3,(H,6,7)/i1+1,2+1,3+1
InChIKeyYVZOKLTZSNJEQX-VMIGTVKRSA-N
XLogP-0.15
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.58
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(113C)methyl-2,2-dioxo(5,6-13C2)oxathiazin-4-one?
The IUPAC name of 5-chloro-6-(113C)methyl-2,2-dioxo(5,6-13C2)oxathiazin-4-one (CID 169436022) is 5-chloro-6-(113C)methyl-2,2-dioxo(5,6-13C2)oxathiazin-4-one.
What is the SMILES notation for 5-chloro-6-(113C)methyl-2,2-dioxo(5,6-13C2)oxathiazin-4-one?
The canonical SMILES for 5-chloro-6-(113C)methyl-2,2-dioxo(5,6-13C2)oxathiazin-4-one is [13CH3][13C]1=[13C](Cl)C(=O)NS(=O)(=O)O1.
What is the InChIKey of 5-chloro-6-(113C)methyl-2,2-dioxo(5,6-13C2)oxathiazin-4-one?
The InChIKey is YVZOKLTZSNJEQX-VMIGTVKRSA-N. The full InChI is InChI=1S/C4H4ClNO4S/c1-2-3(5)4(7)6-11(8,9)10-2/h1H3,(H,6,7)/i1+1,2+1,3+1.
What are the key properties of 5-chloro-6-(113C)methyl-2,2-dioxo(5,6-13C2)oxathiazin-4-one?
5-chloro-6-(113C)methyl-2,2-dioxo(5,6-13C2)oxathiazin-4-one has a molecular weight of 200.58 g/mol, XLogP of -0.15, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(113C)methyl-2,2-dioxo(5,6-13C2)oxathiazin-4-one is sourced from PubChem (CID 169436022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).