6-(benzenesulfinyl)-1-hydroxy-3H-2,1-benzoxaborole

C13H11BO3S — CID 54584180

IUPAC6-(benzenesulfinyl)-1-hydroxy-3H-2,1-benzoxaborole
SMILESO=S(c1ccccc1)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C13H11BO3S/c15-14-13-8-12(7-6-10(13)9-17-14)18(16)11-4-2-1-3-5-11/h1-8,15H,9H2
InChIKeyGUIBVAKSFMFXJA-UHFFFAOYSA-N
MW258.11 g/mol
LogP1.07
Rot. Bonds2

About 6-(benzenesulfinyl)-1-hydroxy-3H-2,1-benzoxaborole

6-(benzenesulfinyl)-1-hydroxy-3H-2,1-benzoxaborole (PubChem CID 54584180) has the molecular formula C13H11BO3S and a molecular weight of 258.11 g/mol. Its IUPAC name is 6-(benzenesulfinyl)-1-hydroxy-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name6-(benzenesulfinyl)-1-hydroxy-3H-2,1-benzoxaborole
PubChem CID54584180
Molecular FormulaC13H11BO3S
Molecular Weight258.11 g/mol
Exact Mass258.05
IUPAC Name6-(benzenesulfinyl)-1-hydroxy-3H-2,1-benzoxaborole
SMILESO=S(c1ccccc1)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C13H11BO3S/c15-14-13-8-12(7-6-10(13)9-17-14)18(16)11-4-2-1-3-5-11/h1-8,15H,9H2
InChIKeyGUIBVAKSFMFXJA-UHFFFAOYSA-N
XLogP1.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 51.07
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-(phenylsulfonyl)benzo[c][1,2]oxaborol-1(3H)-ol
CID 54580236
(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-(4-methylsulfinylphenyl)methanol
CID 162669897
[4-(Phenylsulfonyl)phenyl]methanol
CID 12801750
6-(4-fluorophenyl)sulfanyl-1-hydroxy-3H-2,1-benzoxaborole
CID 24966621
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
6-ethylsulfinyl-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole
CID 142313899

Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfinyl)-1-hydroxy-3H-2,1-benzoxaborole?
The IUPAC name of 6-(benzenesulfinyl)-1-hydroxy-3H-2,1-benzoxaborole (CID 54584180) is 6-(benzenesulfinyl)-1-hydroxy-3H-2,1-benzoxaborole.
What is the SMILES notation for 6-(benzenesulfinyl)-1-hydroxy-3H-2,1-benzoxaborole?
The canonical SMILES for 6-(benzenesulfinyl)-1-hydroxy-3H-2,1-benzoxaborole is O=S(c1ccccc1)c1ccc2c(c1)B(O)OC2.
What is the InChIKey of 6-(benzenesulfinyl)-1-hydroxy-3H-2,1-benzoxaborole?
The InChIKey is GUIBVAKSFMFXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BO3S/c15-14-13-8-12(7-6-10(13)9-17-14)18(16)11-4-2-1-3-5-11/h1-8,15H,9H2.
What are the key properties of 6-(benzenesulfinyl)-1-hydroxy-3H-2,1-benzoxaborole?
6-(benzenesulfinyl)-1-hydroxy-3H-2,1-benzoxaborole has a molecular weight of 258.11 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfinyl)-1-hydroxy-3H-2,1-benzoxaborole is sourced from PubChem (CID 54584180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).