6-(4-fluorophenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborole

C13H10BFO2S — CID 24966621

IUPAC6-(4-fluorophenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborole
SMILESOB1OCc2ccc(Sc3ccc(F)cc3)cc21
InChIInChI=1S/C13H10BFO2S/c15-10-2-5-11(6-3-10)18-12-4-1-9-8-17-14(16)13(9)7-12/h1-7,16H,8H2
InChIKeyXEUWCCJGTFNENJ-UHFFFAOYSA-N
MW260.10 g/mol
LogP2.19
Rot. Bonds2

About 6-(4-fluorophenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborole

6-(4-fluorophenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborole (PubChem CID 24966621) has the molecular formula C13H10BFO2S and a molecular weight of 260.10 g/mol. Its IUPAC name is 6-(4-fluorophenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name6-(4-fluorophenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborole
PubChem CID24966621
Molecular FormulaC13H10BFO2S
Molecular Weight260.10 g/mol
Exact Mass260.05
IUPAC Name6-(4-fluorophenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborole
SMILESOB1OCc2ccc(Sc3ccc(F)cc3)cc21
InChIInChI=1S/C13H10BFO2S/c15-10-2-5-11(6-3-10)18-12-4-1-9-8-17-14(16)13(9)7-12/h1-7,16H,8H2
InChIKeyXEUWCCJGTFNENJ-UHFFFAOYSA-N
XLogP2.19
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.10
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(Phenylthio)benzo[c][1,2]oxaborol-1(3h)-ol
CID 54583207
6-(phenylsulfinyl)benzo[c][1,2]oxaborol-1(3H)-ol
CID 54584180
2,1-Benzoxaborole, 5-fluoro-1,3-dihydro-1-(3-thienyl)-
CID 11845936
6-(phenylsulfonyl)benzo[c][1,2]oxaborol-1(3H)-ol
CID 54580236
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanol
CID 162667547
4-[4-(Trifluoromethyl)phenylthio]benzenemethanol
CID 11482988
6-[(2-fluoro-4-methylphenyl)sulfonylmethyl]-1-hydroxy-3H-2,1-benzoxaborole
CID 58413846
6-(benzenesulfonylmethyl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole
CID 58413852
1-methyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-3H-2,1-benzoxaborole
CID 59420314
1-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfinyl-3H-2,1-benzoxaborole
CID 59420316
1-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfanyl-3H-2,1-benzoxaborole
CID 60134956
1-methyl-6-[4-(trifluoromethyl)phenyl]sulfinyl-3H-2,1-benzoxaborole
CID 60134960

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborole?
The IUPAC name of 6-(4-fluorophenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborole (CID 24966621) is 6-(4-fluorophenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborole.
What is the SMILES notation for 6-(4-fluorophenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborole?
The canonical SMILES for 6-(4-fluorophenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborole is OB1OCc2ccc(Sc3ccc(F)cc3)cc21.
What is the InChIKey of 6-(4-fluorophenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborole?
The InChIKey is XEUWCCJGTFNENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BFO2S/c15-10-2-5-11(6-3-10)18-12-4-1-9-8-17-14(16)13(9)7-12/h1-7,16H,8H2.
What are the key properties of 6-(4-fluorophenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborole?
6-(4-fluorophenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborole has a molecular weight of 260.10 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborole is sourced from PubChem (CID 24966621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).