(6-ethylsulfonyl-3-pyridinyl)boronic acid

C7H10BNO4S — CID 53216377

IUPAC(6-ethylsulfonyl-3-pyridinyl)boronic acid
SMILESCCS(=O)(=O)c1ccc(B(O)O)cn1
InChIInChI=1S/C7H10BNO4S/c1-2-14(12,13)7-4-3-6(5-9-7)8(10)11/h3-5,10-11H,2H2,1H3
InChIKeyNAHDBJRIKJSJMV-UHFFFAOYSA-N
MW215.04 g/mol
LogP-1.45
Rot. Bonds3

About (6-ethylsulfonyl-3-pyridinyl)boronic acid

(6-ethylsulfonyl-3-pyridinyl)boronic acid (PubChem CID 53216377) has the molecular formula C7H10BNO4S and a molecular weight of 215.04 g/mol. Its IUPAC name is (6-ethylsulfonyl-3-pyridinyl)boronic acid.

Molecular Properties

Compound Name(6-ethylsulfonyl-3-pyridinyl)boronic acid
PubChem CID53216377
Molecular FormulaC7H10BNO4S
Molecular Weight215.04 g/mol
Exact Mass215.04
IUPAC Name(6-ethylsulfonyl-3-pyridinyl)boronic acid
SMILESCCS(=O)(=O)c1ccc(B(O)O)cn1
InChIInChI=1S/C7H10BNO4S/c1-2-14(12,13)7-4-3-6(5-9-7)8(10)11/h3-5,10-11H,2H2,1H3
InChIKeyNAHDBJRIKJSJMV-UHFFFAOYSA-N
XLogP-1.45
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.04
LogP ≤ 5-1.45
H-Bond Donors ≤ 52
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 (6-ethylsulfonyl-3-pyridinyl)boronic acid?
The IUPAC name of (6-ethylsulfonyl-3-pyridinyl)boronic acid (CID 53216377) is (6-ethylsulfonyl-3-pyridinyl)boronic acid.
What is the SMILES notation for (6-ethylsulfonyl-3-pyridinyl)boronic acid?
The canonical SMILES for (6-ethylsulfonyl-3-pyridinyl)boronic acid is CCS(=O)(=O)c1ccc(B(O)O)cn1.
What is the InChIKey of (6-ethylsulfonyl-3-pyridinyl)boronic acid?
The InChIKey is NAHDBJRIKJSJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BNO4S/c1-2-14(12,13)7-4-3-6(5-9-7)8(10)11/h3-5,10-11H,2H2,1H3.
What are the key properties of (6-ethylsulfonyl-3-pyridinyl)boronic acid?
(6-ethylsulfonyl-3-pyridinyl)boronic acid has a molecular weight of 215.04 g/mol, XLogP of -1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethylsulfonyl-3-pyridinyl)boronic acid is sourced from PubChem (CID 53216377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).