3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]pyridine

C13H12BNO4S — CID 159013939

IUPAC3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]pyridine
SMILESO=S(=O)(Cc1ccc2c(c1)B(O)OC2)c1cccnc1
InChIInChI=1S/C13H12BNO4S/c16-14-13-6-10(3-4-11(13)8-19-14)9-20(17,18)12-2-1-5-15-7-12/h1-7,16H,8-9H2
InChIKeyCRIDSNCAJOALQE-UHFFFAOYSA-N
MW289.12 g/mol
LogP0.27
Rot. Bonds3

About 3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]pyridine

3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]pyridine (PubChem CID 159013939) has the molecular formula C13H12BNO4S and a molecular weight of 289.12 g/mol. Its IUPAC name is 3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]pyridine.

Molecular Properties

Compound Name3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]pyridine
PubChem CID159013939
Molecular FormulaC13H12BNO4S
Molecular Weight289.12 g/mol
Exact Mass289.06
IUPAC Name3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]pyridine
SMILESO=S(=O)(Cc1ccc2c(c1)B(O)OC2)c1cccnc1
InChIInChI=1S/C13H12BNO4S/c16-14-13-6-10(3-4-11(13)8-19-14)9-20(17,18)12-2-1-5-15-7-12/h1-7,16H,8-9H2
InChIKeyCRIDSNCAJOALQE-UHFFFAOYSA-N
XLogP0.27
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.12
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]pyridine?
The IUPAC name of 3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]pyridine (CID 159013939) is 3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]pyridine.
What is the SMILES notation for 3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]pyridine?
The canonical SMILES for 3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]pyridine is O=S(=O)(Cc1ccc2c(c1)B(O)OC2)c1cccnc1.
What is the InChIKey of 3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]pyridine?
The InChIKey is CRIDSNCAJOALQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BNO4S/c16-14-13-6-10(3-4-11(13)8-19-14)9-20(17,18)12-2-1-5-15-7-12/h1-7,16H,8-9H2.
What are the key properties of 3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]pyridine?
3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]pyridine has a molecular weight of 289.12 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]pyridine is sourced from PubChem (CID 159013939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).