6-ethylsulfinyl-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole

C9H10BFO3S — CID 142313899

IUPAC6-ethylsulfinyl-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole
SMILESCCS(=O)c1cc2c(cc1F)COB2O
InChIInChI=1S/C9H10BFO3S/c1-2-15(13)9-4-7-6(3-8(9)11)5-14-10(7)12/h3-4,12H,2,5H2,1H3
InChIKeyLKCKGQVBUIBLLZ-UHFFFAOYSA-N
MW228.05 g/mol
LogP0.17
Rot. Bonds2

About 6-ethylsulfinyl-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole

6-ethylsulfinyl-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole (PubChem CID 142313899) has the molecular formula C9H10BFO3S and a molecular weight of 228.05 g/mol. Its IUPAC name is 6-ethylsulfinyl-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name6-ethylsulfinyl-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole
PubChem CID142313899
Molecular FormulaC9H10BFO3S
Molecular Weight228.05 g/mol
Exact Mass228.04
IUPAC Name6-ethylsulfinyl-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole
SMILESCCS(=O)c1cc2c(cc1F)COB2O
InChIInChI=1S/C9H10BFO3S/c1-2-15(13)9-4-7-6(3-8(9)11)5-14-10(7)12/h3-4,12H,2,5H2,1H3
InChIKeyLKCKGQVBUIBLLZ-UHFFFAOYSA-N
XLogP0.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.05
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-ethylsulfinyl-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfinyl-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole?
The IUPAC name of 6-ethylsulfinyl-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole (CID 142313899) is 6-ethylsulfinyl-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole.
What is the SMILES notation for 6-ethylsulfinyl-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole?
The canonical SMILES for 6-ethylsulfinyl-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole is CCS(=O)c1cc2c(cc1F)COB2O.
What is the InChIKey of 6-ethylsulfinyl-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole?
The InChIKey is LKCKGQVBUIBLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BFO3S/c1-2-15(13)9-4-7-6(3-8(9)11)5-14-10(7)12/h3-4,12H,2,5H2,1H3.
What are the key properties of 6-ethylsulfinyl-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole?
6-ethylsulfinyl-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole has a molecular weight of 228.05 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfinyl-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole is sourced from PubChem (CID 142313899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).