1,1,3-trioxo-4H-1λ6,4-benzothiazine-7-carboxylic acid

C9H7NO5S — CID 83824898

IUPAC1,1,3-trioxo-4H-1λ6,4-benzothiazine-7-carboxylic acid
SMILESO=C1CS(=O)(=O)c2cc(C(=O)O)ccc2N1
InChIInChI=1S/C9H7NO5S/c11-8-4-16(14,15)7-3-5(9(12)13)1-2-6(7)10-8/h1-3H,4H2,(H,10,11)(H,12,13)
InChIKeyLEMABRHWLCPVNN-UHFFFAOYSA-N
MW241.22 g/mol
LogP0.11
Rot. Bonds1

About 1,1,3-trioxo-4H-1λ6,4-benzothiazine-7-carboxylic acid

1,1,3-trioxo-4H-1λ6,4-benzothiazine-7-carboxylic acid (PubChem CID 83824898) has the molecular formula C9H7NO5S and a molecular weight of 241.22 g/mol. Its IUPAC name is 1,1,3-trioxo-4H-1λ6,4-benzothiazine-7-carboxylic acid.

Molecular Properties

Compound Name1,1,3-trioxo-4H-1λ6,4-benzothiazine-7-carboxylic acid
PubChem CID83824898
Molecular FormulaC9H7NO5S
Molecular Weight241.22 g/mol
Exact Mass241.00
IUPAC Name1,1,3-trioxo-4H-1λ6,4-benzothiazine-7-carboxylic acid
SMILESO=C1CS(=O)(=O)c2cc(C(=O)O)ccc2N1
InChIInChI=1S/C9H7NO5S/c11-8-4-16(14,15)7-3-5(9(12)13)1-2-6(7)10-8/h1-3H,4H2,(H,10,11)(H,12,13)
InChIKeyLEMABRHWLCPVNN-UHFFFAOYSA-N
XLogP0.11
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,3-trioxo-4H-1λ6,4-benzothiazine-7-carboxylic acid?
The IUPAC name of 1,1,3-trioxo-4H-1λ6,4-benzothiazine-7-carboxylic acid (CID 83824898) is 1,1,3-trioxo-4H-1λ6,4-benzothiazine-7-carboxylic acid.
What is the SMILES notation for 1,1,3-trioxo-4H-1λ6,4-benzothiazine-7-carboxylic acid?
The canonical SMILES for 1,1,3-trioxo-4H-1λ6,4-benzothiazine-7-carboxylic acid is O=C1CS(=O)(=O)c2cc(C(=O)O)ccc2N1.
What is the InChIKey of 1,1,3-trioxo-4H-1λ6,4-benzothiazine-7-carboxylic acid?
The InChIKey is LEMABRHWLCPVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO5S/c11-8-4-16(14,15)7-3-5(9(12)13)1-2-6(7)10-8/h1-3H,4H2,(H,10,11)(H,12,13).
What are the key properties of 1,1,3-trioxo-4H-1λ6,4-benzothiazine-7-carboxylic acid?
1,1,3-trioxo-4H-1λ6,4-benzothiazine-7-carboxylic acid has a molecular weight of 241.22 g/mol, XLogP of 0.11, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trioxo-4H-1λ6,4-benzothiazine-7-carboxylic acid is sourced from PubChem (CID 83824898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).