phenoxathiin-4-ylboronic acid

C12H9BO3S — CID 2734376

IUPACphenoxathiin-4-ylboronic acid
SMILESOB(O)c1cccc2c1Oc1ccccc1S2
InChIInChI=1S/C12H9BO3S/c14-13(15)8-4-3-7-11-12(8)16-9-5-1-2-6-10(9)17-11/h1-7,14-15H
InChIKeyIIENVBUXFRSCLM-UHFFFAOYSA-N
MW244.08 g/mol
LogP1.62
Rot. Bonds1

About phenoxathiin-4-ylboronic acid

phenoxathiin-4-ylboronic acid (PubChem CID 2734376) has the molecular formula C12H9BO3S and a molecular weight of 244.08 g/mol. Its IUPAC name is phenoxathiin-4-ylboronic acid.

Molecular Properties

Compound Namephenoxathiin-4-ylboronic acid
PubChem CID2734376
Molecular FormulaC12H9BO3S
Molecular Weight244.08 g/mol
Exact Mass244.04
IUPAC Namephenoxathiin-4-ylboronic acid
SMILESOB(O)c1cccc2c1Oc1ccccc1S2
InChIInChI=1S/C12H9BO3S/c14-13(15)8-4-3-7-11-12(8)16-9-5-1-2-6-10(9)17-11/h1-7,14-15H
InChIKeyIIENVBUXFRSCLM-UHFFFAOYSA-N
XLogP1.62
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.08
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenoxathiin-4-ylboronic acid?
The IUPAC name of phenoxathiin-4-ylboronic acid (CID 2734376) is phenoxathiin-4-ylboronic acid.
What is the SMILES notation for phenoxathiin-4-ylboronic acid?
The canonical SMILES for phenoxathiin-4-ylboronic acid is OB(O)c1cccc2c1Oc1ccccc1S2.
What is the InChIKey of phenoxathiin-4-ylboronic acid?
The InChIKey is IIENVBUXFRSCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BO3S/c14-13(15)8-4-3-7-11-12(8)16-9-5-1-2-6-10(9)17-11/h1-7,14-15H.
What are the key properties of phenoxathiin-4-ylboronic acid?
phenoxathiin-4-ylboronic acid has a molecular weight of 244.08 g/mol, XLogP of 1.62, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenoxathiin-4-ylboronic acid is sourced from PubChem (CID 2734376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).