6-(2-chlorothiophen-3-yl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole

C11H7BClFO2S — CID 140829398

IUPAC6-(2-chlorothiophen-3-yl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole
SMILESOB1OCc2cc(F)c(-c3ccsc3Cl)cc21
InChIInChI=1S/C11H7BClFO2S/c13-11-7(1-2-17-11)8-4-9-6(3-10(8)14)5-16-12(9)15/h1-4,15H,5H2
InChIKeyOVWUTKQIHHXMIB-UHFFFAOYSA-N
MW268.50 g/mol
LogP2.43
Rot. Bonds1

About 6-(2-chlorothiophen-3-yl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole

6-(2-chlorothiophen-3-yl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole (PubChem CID 140829398) has the molecular formula C11H7BClFO2S and a molecular weight of 268.50 g/mol. Its IUPAC name is 6-(2-chlorothiophen-3-yl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name6-(2-chlorothiophen-3-yl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole
PubChem CID140829398
Molecular FormulaC11H7BClFO2S
Molecular Weight268.50 g/mol
Exact Mass267.99
IUPAC Name6-(2-chlorothiophen-3-yl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole
SMILESOB1OCc2cc(F)c(-c3ccsc3Cl)cc21
InChIInChI=1S/C11H7BClFO2S/c13-11-7(1-2-17-11)8-4-9-6(3-10(8)14)5-16-12(9)15/h1-4,15H,5H2
InChIKeyOVWUTKQIHHXMIB-UHFFFAOYSA-N
XLogP2.43
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.50
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-(2-chlorothiophen-3-yl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole?
The IUPAC name of 6-(2-chlorothiophen-3-yl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole (CID 140829398) is 6-(2-chlorothiophen-3-yl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole.
What is the SMILES notation for 6-(2-chlorothiophen-3-yl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole?
The canonical SMILES for 6-(2-chlorothiophen-3-yl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole is OB1OCc2cc(F)c(-c3ccsc3Cl)cc21.
What is the InChIKey of 6-(2-chlorothiophen-3-yl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole?
The InChIKey is OVWUTKQIHHXMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BClFO2S/c13-11-7(1-2-17-11)8-4-9-6(3-10(8)14)5-16-12(9)15/h1-4,15H,5H2.
What are the key properties of 6-(2-chlorothiophen-3-yl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole?
6-(2-chlorothiophen-3-yl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole has a molecular weight of 268.50 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorothiophen-3-yl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole is sourced from PubChem (CID 140829398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).