2,2-dioxo-1,2λ6-benzoxathiin-6-ol

C8H6O4S — CID 71717570

IUPAC2,2-dioxo-1,2λ6-benzoxathiin-6-ol
SMILESO=S1(=O)C=Cc2cc(O)ccc2O1
InChIInChI=1S/C8H6O4S/c9-7-1-2-8-6(5-7)3-4-13(10,11)12-8/h1-5,9H
InChIKeyVAQVBXKIUYUXIY-UHFFFAOYSA-N
MW198.20 g/mol
LogP1.09
Rot. Bonds

About 2,2-dioxo-1,2λ6-benzoxathiin-6-ol

2,2-dioxo-1,2λ6-benzoxathiin-6-ol (PubChem CID 71717570) has the molecular formula C8H6O4S and a molecular weight of 198.20 g/mol. Its IUPAC name is 2,2-dioxo-1,2λ6-benzoxathiin-6-ol.

Molecular Properties

Compound Name2,2-dioxo-1,2λ6-benzoxathiin-6-ol
PubChem CID71717570
Molecular FormulaC8H6O4S
Molecular Weight198.20 g/mol
Exact Mass198.00
IUPAC Name2,2-dioxo-1,2λ6-benzoxathiin-6-ol
SMILESO=S1(=O)C=Cc2cc(O)ccc2O1
InChIInChI=1S/C8H6O4S/c9-7-1-2-8-6(5-7)3-4-13(10,11)12-8/h1-5,9H
InChIKeyVAQVBXKIUYUXIY-UHFFFAOYSA-N
XLogP1.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-6-ol?
The IUPAC name of 2,2-dioxo-1,2λ6-benzoxathiin-6-ol (CID 71717570) is 2,2-dioxo-1,2λ6-benzoxathiin-6-ol.
What is the SMILES notation for 2,2-dioxo-1,2λ6-benzoxathiin-6-ol?
The canonical SMILES for 2,2-dioxo-1,2λ6-benzoxathiin-6-ol is O=S1(=O)C=Cc2cc(O)ccc2O1.
What is the InChIKey of 2,2-dioxo-1,2λ6-benzoxathiin-6-ol?
The InChIKey is VAQVBXKIUYUXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4S/c9-7-1-2-8-6(5-7)3-4-13(10,11)12-8/h1-5,9H.
What are the key properties of 2,2-dioxo-1,2λ6-benzoxathiin-6-ol?
2,2-dioxo-1,2λ6-benzoxathiin-6-ol has a molecular weight of 198.20 g/mol, XLogP of 1.09, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioxo-1,2λ6-benzoxathiin-6-ol is sourced from PubChem (CID 71717570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).