(5,5-dioxodibenzothiophen-4-yl)boronic acid

C12H9BO4S — CID 170898980

IUPAC(5,5-dioxodibenzothiophen-4-yl)boronic acid
SMILESO=S1(=O)c2ccccc2-c2cccc(B(O)O)c21
InChIInChI=1S/C12H9BO4S/c14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)18(16,17)12(9)10/h1-7,14-15H
InChIKeyJPIZWEGOCUOABS-UHFFFAOYSA-N
MW260.08 g/mol
LogP0.18
Rot. Bonds1

About (5,5-dioxodibenzothiophen-4-yl)boronic acid

(5,5-dioxodibenzothiophen-4-yl)boronic acid (PubChem CID 170898980) has the molecular formula C12H9BO4S and a molecular weight of 260.08 g/mol. Its IUPAC name is (5,5-dioxodibenzothiophen-4-yl)boronic acid.

Molecular Properties

Compound Name(5,5-dioxodibenzothiophen-4-yl)boronic acid
PubChem CID170898980
Molecular FormulaC12H9BO4S
Molecular Weight260.08 g/mol
Exact Mass260.03
IUPAC Name(5,5-dioxodibenzothiophen-4-yl)boronic acid
SMILESO=S1(=O)c2ccccc2-c2cccc(B(O)O)c21
InChIInChI=1S/C12H9BO4S/c14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)18(16,17)12(9)10/h1-7,14-15H
InChIKeyJPIZWEGOCUOABS-UHFFFAOYSA-N
XLogP0.18
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.08
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5,5-dioxodibenzothiophen-4-yl)-trimethylsilane
CID 165347293
5,5-dioxodibenzothiophene-3,4-diol
CID 54317677
10-[2-(5,5-dioxodibenzothiophen-4-yl)phenyl]phenothiazine 5,5-dioxide
CID 145125649
carbanide;dibenzothiophene 5,5-dioxide;ethane;tricosakis(yttrium)
CID 158868960
naphtho[1,2-b][1]benzothiole 11,11-dioxide
CID 13360927
4-(2-phenoxazin-10-ylphenyl)dibenzothiophene 5,5-dioxide
CID 122435618
(9-oxofluoren-4-yl)boronic acid
CID 67270754
4-ethyl-10,10-dioxothioxanthen-9-one
CID 10564103
10,10-dioxothioxanthen-9-one;ethane
CID 142164564
4-bromo-6-deuteriodibenzothiophene 5,5-dioxide
CID 164823122
2-boronobenzoic acid
CID 2733985
[2-(2-hydroxyphenyl)phenyl]boronic acid
CID 154274054

Frequently Asked Questions

What is the IUPAC name of (5,5-dioxodibenzothiophen-4-yl)boronic acid?
The IUPAC name of (5,5-dioxodibenzothiophen-4-yl)boronic acid (CID 170898980) is (5,5-dioxodibenzothiophen-4-yl)boronic acid.
What is the SMILES notation for (5,5-dioxodibenzothiophen-4-yl)boronic acid?
The canonical SMILES for (5,5-dioxodibenzothiophen-4-yl)boronic acid is O=S1(=O)c2ccccc2-c2cccc(B(O)O)c21.
What is the InChIKey of (5,5-dioxodibenzothiophen-4-yl)boronic acid?
The InChIKey is JPIZWEGOCUOABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BO4S/c14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)18(16,17)12(9)10/h1-7,14-15H.
What are the key properties of (5,5-dioxodibenzothiophen-4-yl)boronic acid?
(5,5-dioxodibenzothiophen-4-yl)boronic acid has a molecular weight of 260.08 g/mol, XLogP of 0.18, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dioxodibenzothiophen-4-yl)boronic acid is sourced from PubChem (CID 170898980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).