2-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)acetic acid

C9H9NO5S — CID 117359245

IUPAC2-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)acetic acid
SMILESO=C(O)Cc1ccc2c(c1)NS(=O)(=O)CO2
InChIInChI=1S/C9H9NO5S/c11-9(12)4-6-1-2-8-7(3-6)10-16(13,14)5-15-8/h1-3,10H,4-5H2,(H,11,12)
InChIKeySRHJPFKURTYJFA-UHFFFAOYSA-N
MW243.24 g/mol
LogP0.41
Rot. Bonds2

About 2-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)acetic acid

2-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)acetic acid (PubChem CID 117359245) has the molecular formula C9H9NO5S and a molecular weight of 243.24 g/mol. Its IUPAC name is 2-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)acetic acid.

Molecular Properties

Compound Name2-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)acetic acid
PubChem CID117359245
Molecular FormulaC9H9NO5S
Molecular Weight243.24 g/mol
Exact Mass243.02
IUPAC Name2-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)acetic acid
SMILESO=C(O)Cc1ccc2c(c1)NS(=O)(=O)CO2
InChIInChI=1S/C9H9NO5S/c11-9(12)4-6-1-2-8-7(3-6)10-16(13,14)5-15-8/h1-3,10H,4-5H2,(H,11,12)
InChIKeySRHJPFKURTYJFA-UHFFFAOYSA-N
XLogP0.41
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)acetic acid?
The IUPAC name of 2-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)acetic acid (CID 117359245) is 2-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)acetic acid.
What is the SMILES notation for 2-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)acetic acid?
The canonical SMILES for 2-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)acetic acid is O=C(O)Cc1ccc2c(c1)NS(=O)(=O)CO2.
What is the InChIKey of 2-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)acetic acid?
The InChIKey is SRHJPFKURTYJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5S/c11-9(12)4-6-1-2-8-7(3-6)10-16(13,14)5-15-8/h1-3,10H,4-5H2,(H,11,12).
What are the key properties of 2-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)acetic acid?
2-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)acetic acid has a molecular weight of 243.24 g/mol, XLogP of 0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dioxo-1H-4,2λ6,1-benzoxathiazin-7-yl)acetic acid is sourced from PubChem (CID 117359245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).