4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiine-2-carboxylic acid

C9H8O5S — CID 50990541

IUPAC4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiine-2-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)c2ccccc2O1
InChIInChI=1S/C9H8O5S/c10-9(11)7-5-15(12,13)8-4-2-1-3-6(8)14-7/h1-4,7H,5H2,(H,10,11)
InChIKeyUSKKYHJQMOAEOD-UHFFFAOYSA-N
MW228.22 g/mol
LogP0.31
Rot. Bonds1

About 4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiine-2-carboxylic acid

4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiine-2-carboxylic acid (PubChem CID 50990541) has the molecular formula C9H8O5S and a molecular weight of 228.22 g/mol. Its IUPAC name is 4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiine-2-carboxylic acid.

Molecular Properties

Compound Name4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiine-2-carboxylic acid
PubChem CID50990541
Molecular FormulaC9H8O5S
Molecular Weight228.22 g/mol
Exact Mass228.01
IUPAC Name4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiine-2-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)c2ccccc2O1
InChIInChI=1S/C9H8O5S/c10-9(11)7-5-15(12,13)8-4-2-1-3-6(8)14-7/h1-4,7H,5H2,(H,10,11)
InChIKeyUSKKYHJQMOAEOD-UHFFFAOYSA-N
XLogP0.31
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiine-2-carboxylic acid?
The IUPAC name of 4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiine-2-carboxylic acid (CID 50990541) is 4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiine-2-carboxylic acid.
What is the SMILES notation for 4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiine-2-carboxylic acid?
The canonical SMILES for 4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiine-2-carboxylic acid is O=C(O)C1CS(=O)(=O)c2ccccc2O1.
What is the InChIKey of 4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiine-2-carboxylic acid?
The InChIKey is USKKYHJQMOAEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O5S/c10-9(11)7-5-15(12,13)8-4-2-1-3-6(8)14-7/h1-4,7H,5H2,(H,10,11).
What are the key properties of 4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiine-2-carboxylic acid?
4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiine-2-carboxylic acid has a molecular weight of 228.22 g/mol, XLogP of 0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiine-2-carboxylic acid is sourced from PubChem (CID 50990541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).