2,2-dioxo-1H-4,2λ6,1-benzoxathiazine-7-carbaldehyde

C8H7NO4S — CID 115028183

IUPAC2,2-dioxo-1H-4,2λ6,1-benzoxathiazine-7-carbaldehyde
SMILESO=Cc1ccc2c(c1)NS(=O)(=O)CO2
InChIInChI=1S/C8H7NO4S/c10-4-6-1-2-8-7(3-6)9-14(11,12)5-13-8/h1-4,9H,5H2
InChIKeyLRBSBKMZMCTKMQ-UHFFFAOYSA-N
MW213.21 g/mol
LogP0.59
Rot. Bonds1

About 2,2-dioxo-1H-4,2λ6,1-benzoxathiazine-7-carbaldehyde

2,2-dioxo-1H-4,2λ6,1-benzoxathiazine-7-carbaldehyde (PubChem CID 115028183) has the molecular formula C8H7NO4S and a molecular weight of 213.21 g/mol. Its IUPAC name is 2,2-dioxo-1H-4,2λ6,1-benzoxathiazine-7-carbaldehyde.

Molecular Properties

Compound Name2,2-dioxo-1H-4,2λ6,1-benzoxathiazine-7-carbaldehyde
PubChem CID115028183
Molecular FormulaC8H7NO4S
Molecular Weight213.21 g/mol
Exact Mass213.01
IUPAC Name2,2-dioxo-1H-4,2λ6,1-benzoxathiazine-7-carbaldehyde
SMILESO=Cc1ccc2c(c1)NS(=O)(=O)CO2
InChIInChI=1S/C8H7NO4S/c10-4-6-1-2-8-7(3-6)9-14(11,12)5-13-8/h1-4,9H,5H2
InChIKeyLRBSBKMZMCTKMQ-UHFFFAOYSA-N
XLogP0.59
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dioxo-1H-4,2λ6,1-benzoxathiazine-7-carbaldehyde?
The IUPAC name of 2,2-dioxo-1H-4,2λ6,1-benzoxathiazine-7-carbaldehyde (CID 115028183) is 2,2-dioxo-1H-4,2λ6,1-benzoxathiazine-7-carbaldehyde.
What is the SMILES notation for 2,2-dioxo-1H-4,2λ6,1-benzoxathiazine-7-carbaldehyde?
The canonical SMILES for 2,2-dioxo-1H-4,2λ6,1-benzoxathiazine-7-carbaldehyde is O=Cc1ccc2c(c1)NS(=O)(=O)CO2.
What is the InChIKey of 2,2-dioxo-1H-4,2λ6,1-benzoxathiazine-7-carbaldehyde?
The InChIKey is LRBSBKMZMCTKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4S/c10-4-6-1-2-8-7(3-6)9-14(11,12)5-13-8/h1-4,9H,5H2.
What are the key properties of 2,2-dioxo-1H-4,2λ6,1-benzoxathiazine-7-carbaldehyde?
2,2-dioxo-1H-4,2λ6,1-benzoxathiazine-7-carbaldehyde has a molecular weight of 213.21 g/mol, XLogP of 0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioxo-1H-4,2λ6,1-benzoxathiazine-7-carbaldehyde is sourced from PubChem (CID 115028183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).