7H-dibenzothiophen-7-ylium-4-ylboronic acid

C12H8BO2S+ — CID 123695131

IUPAC7H-dibenzothiophen-7-ylium-4-ylboronic acid
SMILESOB(O)c1cccc2c3c(sc12)C=[C+]C=C3
InChIInChI=1S/C12H8BO2S/c14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10/h1,3-7,14-15H/q+1
InChIKeyQLQGAWAWJXLUOG-UHFFFAOYSA-N
MW227.07 g/mol
LogP1.42
Rot. Bonds1

About 7H-dibenzothiophen-7-ylium-4-ylboronic acid

7H-dibenzothiophen-7-ylium-4-ylboronic acid (PubChem CID 123695131) has the molecular formula C12H8BO2S+ and a molecular weight of 227.07 g/mol. Its IUPAC name is 7H-dibenzothiophen-7-ylium-4-ylboronic acid.

Molecular Properties

Compound Name7H-dibenzothiophen-7-ylium-4-ylboronic acid
PubChem CID123695131
Molecular FormulaC12H8BO2S+
Molecular Weight227.07 g/mol
Exact Mass227.03
IUPAC Name7H-dibenzothiophen-7-ylium-4-ylboronic acid
SMILESOB(O)c1cccc2c3c(sc12)C=[C+]C=C3
InChIInChI=1S/C12H8BO2S/c14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10/h1,3-7,14-15H/q+1
InChIKeyQLQGAWAWJXLUOG-UHFFFAOYSA-N
XLogP1.42
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.07
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7H-dibenzothiophen-7-ylium-4-ylboronic acid?
The IUPAC name of 7H-dibenzothiophen-7-ylium-4-ylboronic acid (CID 123695131) is 7H-dibenzothiophen-7-ylium-4-ylboronic acid.
What is the SMILES notation for 7H-dibenzothiophen-7-ylium-4-ylboronic acid?
The canonical SMILES for 7H-dibenzothiophen-7-ylium-4-ylboronic acid is OB(O)c1cccc2c3c(sc12)C=[C+]C=C3.
What is the InChIKey of 7H-dibenzothiophen-7-ylium-4-ylboronic acid?
The InChIKey is QLQGAWAWJXLUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BO2S/c14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10/h1,3-7,14-15H/q+1.
What are the key properties of 7H-dibenzothiophen-7-ylium-4-ylboronic acid?
7H-dibenzothiophen-7-ylium-4-ylboronic acid has a molecular weight of 227.07 g/mol, XLogP of 1.42, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7H-dibenzothiophen-7-ylium-4-ylboronic acid is sourced from PubChem (CID 123695131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).