1-(6-methoxy-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-3-yl)ethanone

C11H12O5S — CID 155934439

IUPAC1-(6-methoxy-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-3-yl)ethanone
SMILESCOc1ccc2c(c1)S(=O)(=O)C(C(C)=O)CO2
InChIInChI=1S/C11H12O5S/c1-7(12)11-6-16-9-4-3-8(15-2)5-10(9)17(11,13)14/h3-5,11H,6H2,1-2H3
InChIKeyULHYZZPKCCLOTK-UHFFFAOYSA-N
MW256.28 g/mol
LogP0.82
Rot. Bonds2

About 1-(6-methoxy-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-3-yl)ethanone

1-(6-methoxy-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-3-yl)ethanone (PubChem CID 155934439) has the molecular formula C11H12O5S and a molecular weight of 256.28 g/mol. Its IUPAC name is 1-(6-methoxy-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-3-yl)ethanone.

Molecular Properties

Compound Name1-(6-methoxy-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-3-yl)ethanone
PubChem CID155934439
Molecular FormulaC11H12O5S
Molecular Weight256.28 g/mol
Exact Mass256.04
IUPAC Name1-(6-methoxy-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-3-yl)ethanone
SMILESCOc1ccc2c(c1)S(=O)(=O)C(C(C)=O)CO2
InChIInChI=1S/C11H12O5S/c1-7(12)11-6-16-9-4-3-8(15-2)5-10(9)17(11,13)14/h3-5,11H,6H2,1-2H3
InChIKeyULHYZZPKCCLOTK-UHFFFAOYSA-N
XLogP0.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-3-yl)ethanone?
The IUPAC name of 1-(6-methoxy-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-3-yl)ethanone (CID 155934439) is 1-(6-methoxy-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-3-yl)ethanone.
What is the SMILES notation for 1-(6-methoxy-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-3-yl)ethanone?
The canonical SMILES for 1-(6-methoxy-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-3-yl)ethanone is COc1ccc2c(c1)S(=O)(=O)C(C(C)=O)CO2.
What is the InChIKey of 1-(6-methoxy-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-3-yl)ethanone?
The InChIKey is ULHYZZPKCCLOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5S/c1-7(12)11-6-16-9-4-3-8(15-2)5-10(9)17(11,13)14/h3-5,11H,6H2,1-2H3.
What are the key properties of 1-(6-methoxy-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-3-yl)ethanone?
1-(6-methoxy-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-3-yl)ethanone has a molecular weight of 256.28 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-3-yl)ethanone is sourced from PubChem (CID 155934439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).