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

C13H11BO4S — CID 54580236

IUPAC6-(benzenesulfonyl)-1-hydroxy-3H-2,1-benzoxaborole
SMILESO=S(=O)(c1ccccc1)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C13H11BO4S/c15-14-13-8-12(7-6-10(13)9-18-14)19(16,17)11-4-2-1-3-5-11/h1-8,15H,9H2
InChIKeyMHQWCNVYPLBFEA-UHFFFAOYSA-N
MW274.11 g/mol
LogP0.74
Rot. Bonds2

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

6-(benzenesulfonyl)-1-hydroxy-3H-2,1-benzoxaborole (PubChem CID 54580236) has the molecular formula C13H11BO4S and a molecular weight of 274.11 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-1-hydroxy-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name6-(benzenesulfonyl)-1-hydroxy-3H-2,1-benzoxaborole
PubChem CID54580236
Molecular FormulaC13H11BO4S
Molecular Weight274.11 g/mol
Exact Mass274.05
IUPAC Name6-(benzenesulfonyl)-1-hydroxy-3H-2,1-benzoxaborole
SMILESO=S(=O)(c1ccccc1)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C13H11BO4S/c15-14-13-8-12(7-6-10(13)9-18-14)19(16,17)11-4-2-1-3-5-11/h1-8,15H,9H2
InChIKeyMHQWCNVYPLBFEA-UHFFFAOYSA-N
XLogP0.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.11
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(benzenesulfonyl)-1-hydroxy-3H-2,1-benzoxaborole?
The IUPAC name of 6-(benzenesulfonyl)-1-hydroxy-3H-2,1-benzoxaborole (CID 54580236) is 6-(benzenesulfonyl)-1-hydroxy-3H-2,1-benzoxaborole.
What is the SMILES notation for 6-(benzenesulfonyl)-1-hydroxy-3H-2,1-benzoxaborole?
The canonical SMILES for 6-(benzenesulfonyl)-1-hydroxy-3H-2,1-benzoxaborole is O=S(=O)(c1ccccc1)c1ccc2c(c1)B(O)OC2.
What is the InChIKey of 6-(benzenesulfonyl)-1-hydroxy-3H-2,1-benzoxaborole?
The InChIKey is MHQWCNVYPLBFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BO4S/c15-14-13-8-12(7-6-10(13)9-18-14)19(16,17)11-4-2-1-3-5-11/h1-8,15H,9H2.
What are the key properties of 6-(benzenesulfonyl)-1-hydroxy-3H-2,1-benzoxaborole?
6-(benzenesulfonyl)-1-hydroxy-3H-2,1-benzoxaborole has a molecular weight of 274.11 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-1-hydroxy-3H-2,1-benzoxaborole is sourced from PubChem (CID 54580236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).