(10,10-dioxophenoxathiin-1-yl) acetate

C14H10O5S — CID 10684898

IUPAC(10,10-dioxophenoxathiin-1-yl) acetate
SMILESCC(=O)Oc1cccc2c1S(=O)(=O)c1ccccc1O2
InChIInChI=1S/C14H10O5S/c1-9(15)18-11-6-4-7-12-14(11)20(16,17)13-8-3-2-5-10(13)19-12/h2-8H,1H3
InChIKeyGUVVHNQATMUESU-UHFFFAOYSA-N
MW290.30 g/mol
LogP2.55
Rot. Bonds1

About (10,10-dioxophenoxathiin-1-yl) acetate

(10,10-dioxophenoxathiin-1-yl) acetate (PubChem CID 10684898) has the molecular formula C14H10O5S and a molecular weight of 290.30 g/mol. Its IUPAC name is (10,10-dioxophenoxathiin-1-yl) acetate.

Molecular Properties

Compound Name(10,10-dioxophenoxathiin-1-yl) acetate
PubChem CID10684898
Molecular FormulaC14H10O5S
Molecular Weight290.30 g/mol
Exact Mass290.02
IUPAC Name(10,10-dioxophenoxathiin-1-yl) acetate
SMILESCC(=O)Oc1cccc2c1S(=O)(=O)c1ccccc1O2
InChIInChI=1S/C14H10O5S/c1-9(15)18-11-6-4-7-12-14(11)20(16,17)13-8-3-2-5-10(13)19-12/h2-8H,1H3
InChIKeyGUVVHNQATMUESU-UHFFFAOYSA-N
XLogP2.55
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10,10-dioxophenoxathiin-1-yl) acetate?
The IUPAC name of (10,10-dioxophenoxathiin-1-yl) acetate (CID 10684898) is (10,10-dioxophenoxathiin-1-yl) acetate.
What is the SMILES notation for (10,10-dioxophenoxathiin-1-yl) acetate?
The canonical SMILES for (10,10-dioxophenoxathiin-1-yl) acetate is CC(=O)Oc1cccc2c1S(=O)(=O)c1ccccc1O2.
What is the InChIKey of (10,10-dioxophenoxathiin-1-yl) acetate?
The InChIKey is GUVVHNQATMUESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O5S/c1-9(15)18-11-6-4-7-12-14(11)20(16,17)13-8-3-2-5-10(13)19-12/h2-8H,1H3.
What are the key properties of (10,10-dioxophenoxathiin-1-yl) acetate?
(10,10-dioxophenoxathiin-1-yl) acetate has a molecular weight of 290.30 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10,10-dioxophenoxathiin-1-yl) acetate is sourced from PubChem (CID 10684898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).