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

C10H8O5S — CID 71728237

IUPAC(2,2-dioxo-1,2λ6-benzoxathiin-7-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)OS(=O)(=O)C=C2
InChIInChI=1S/C10H8O5S/c1-7(11)14-9-3-2-8-4-5-16(12,13)15-10(8)6-9/h2-6H,1H3
InChIKeyUCVDYONFYVVGJV-UHFFFAOYSA-N
MW240.24 g/mol
LogP1.30
Rot. Bonds1

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

(2,2-dioxo-1,2λ6-benzoxathiin-7-yl) acetate (PubChem CID 71728237) has the molecular formula C10H8O5S and a molecular weight of 240.24 g/mol. Its IUPAC name is (2,2-dioxo-1,2λ6-benzoxathiin-7-yl) acetate.

Molecular Properties

Compound Name(2,2-dioxo-1,2λ6-benzoxathiin-7-yl) acetate
PubChem CID71728237
Molecular FormulaC10H8O5S
Molecular Weight240.24 g/mol
Exact Mass240.01
IUPAC Name(2,2-dioxo-1,2λ6-benzoxathiin-7-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)OS(=O)(=O)C=C2
InChIInChI=1S/C10H8O5S/c1-7(11)14-9-3-2-8-4-5-16(12,13)15-10(8)6-9/h2-6H,1H3
InChIKeyUCVDYONFYVVGJV-UHFFFAOYSA-N
XLogP1.30
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 51.30
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-1,2λ6-benzoxathiin-7-yl) acetate?
The IUPAC name of (2,2-dioxo-1,2λ6-benzoxathiin-7-yl) acetate (CID 71728237) is (2,2-dioxo-1,2λ6-benzoxathiin-7-yl) acetate.
What is the SMILES notation for (2,2-dioxo-1,2λ6-benzoxathiin-7-yl) acetate?
The canonical SMILES for (2,2-dioxo-1,2λ6-benzoxathiin-7-yl) acetate is CC(=O)Oc1ccc2c(c1)OS(=O)(=O)C=C2.
What is the InChIKey of (2,2-dioxo-1,2λ6-benzoxathiin-7-yl) acetate?
The InChIKey is UCVDYONFYVVGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O5S/c1-7(11)14-9-3-2-8-4-5-16(12,13)15-10(8)6-9/h2-6H,1H3.
What are the key properties of (2,2-dioxo-1,2λ6-benzoxathiin-7-yl) acetate?
(2,2-dioxo-1,2λ6-benzoxathiin-7-yl) acetate has a molecular weight of 240.24 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dioxo-1,2λ6-benzoxathiin-7-yl) acetate is sourced from PubChem (CID 71728237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).