(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-7-yl) acetate

C10H10O5S — CID 71728129

IUPAC(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-7-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)OS(=O)(=O)CC2
InChIInChI=1S/C10H10O5S/c1-7(11)14-9-3-2-8-4-5-16(12,13)15-10(8)6-9/h2-3,6H,4-5H2,1H3
InChIKeyHMLXTHOWRLWCMZ-UHFFFAOYSA-N
MW242.25 g/mol
LogP0.88
Rot. Bonds1

About (2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-7-yl) acetate

(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-7-yl) acetate (PubChem CID 71728129) has the molecular formula C10H10O5S and a molecular weight of 242.25 g/mol. Its IUPAC name is (2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-7-yl) acetate.

Molecular Properties

Compound Name(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-7-yl) acetate
PubChem CID71728129
Molecular FormulaC10H10O5S
Molecular Weight242.25 g/mol
Exact Mass242.02
IUPAC Name(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-7-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)OS(=O)(=O)CC2
InChIInChI=1S/C10H10O5S/c1-7(11)14-9-3-2-8-4-5-16(12,13)15-10(8)6-9/h2-3,6H,4-5H2,1H3
InChIKeyHMLXTHOWRLWCMZ-UHFFFAOYSA-N
XLogP0.88
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-7-yl) acetate?
The IUPAC name of (2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-7-yl) acetate (CID 71728129) is (2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-7-yl) acetate.
What is the SMILES notation for (2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-7-yl) acetate?
The canonical SMILES for (2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-7-yl) acetate is CC(=O)Oc1ccc2c(c1)OS(=O)(=O)CC2.
What is the InChIKey of (2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-7-yl) acetate?
The InChIKey is HMLXTHOWRLWCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5S/c1-7(11)14-9-3-2-8-4-5-16(12,13)15-10(8)6-9/h2-3,6H,4-5H2,1H3.
What are the key properties of (2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-7-yl) acetate?
(2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-7-yl) acetate has a molecular weight of 242.25 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dioxo-3,4-dihydro-1,2λ6-benzoxathiin-7-yl) acetate is sourced from PubChem (CID 71728129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).