[2-(10,10-dioxophenoxathiin-1-yl)-2-oxoethyl] acetate

C16H12O6S — CID 10782786

IUPAC[2-(10,10-dioxophenoxathiin-1-yl)-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)c1cccc2c1S(=O)(=O)c1ccccc1O2
InChIInChI=1S/C16H12O6S/c1-10(17)21-9-12(18)11-5-4-7-14-16(11)23(19,20)15-8-3-2-6-13(15)22-14/h2-8H,9H2,1H3
InChIKeyYCHQMPQJEKHQKU-UHFFFAOYSA-N
MW332.33 g/mol
LogP2.37
Rot. Bonds3

About [2-(10,10-dioxophenoxathiin-1-yl)-2-oxoethyl] acetate

[2-(10,10-dioxophenoxathiin-1-yl)-2-oxoethyl] acetate (PubChem CID 10782786) has the molecular formula C16H12O6S and a molecular weight of 332.33 g/mol. Its IUPAC name is [2-(10,10-dioxophenoxathiin-1-yl)-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-(10,10-dioxophenoxathiin-1-yl)-2-oxoethyl] acetate
PubChem CID10782786
Molecular FormulaC16H12O6S
Molecular Weight332.33 g/mol
Exact Mass332.04
IUPAC Name[2-(10,10-dioxophenoxathiin-1-yl)-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)c1cccc2c1S(=O)(=O)c1ccccc1O2
InChIInChI=1S/C16H12O6S/c1-10(17)21-9-12(18)11-5-4-7-14-16(11)23(19,20)15-8-3-2-6-13(15)22-14/h2-8H,9H2,1H3
InChIKeyYCHQMPQJEKHQKU-UHFFFAOYSA-N
XLogP2.37
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(10,10-dioxophenoxathiin-1-yl)-2-oxoethyl] acetate?
The IUPAC name of [2-(10,10-dioxophenoxathiin-1-yl)-2-oxoethyl] acetate (CID 10782786) is [2-(10,10-dioxophenoxathiin-1-yl)-2-oxoethyl] acetate.
What is the SMILES notation for [2-(10,10-dioxophenoxathiin-1-yl)-2-oxoethyl] acetate?
The canonical SMILES for [2-(10,10-dioxophenoxathiin-1-yl)-2-oxoethyl] acetate is CC(=O)OCC(=O)c1cccc2c1S(=O)(=O)c1ccccc1O2.
What is the InChIKey of [2-(10,10-dioxophenoxathiin-1-yl)-2-oxoethyl] acetate?
The InChIKey is YCHQMPQJEKHQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O6S/c1-10(17)21-9-12(18)11-5-4-7-14-16(11)23(19,20)15-8-3-2-6-13(15)22-14/h2-8H,9H2,1H3.
What are the key properties of [2-(10,10-dioxophenoxathiin-1-yl)-2-oxoethyl] acetate?
[2-(10,10-dioxophenoxathiin-1-yl)-2-oxoethyl] acetate has a molecular weight of 332.33 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(10,10-dioxophenoxathiin-1-yl)-2-oxoethyl] acetate is sourced from PubChem (CID 10782786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).