[4-fluoro-3-(4-sulfamoylphenyl)phenyl]boronic acid

C12H11BFNO4S — CID 71548098

IUPAC[4-fluoro-3-(4-sulfamoylphenyl)phenyl]boronic acid
SMILESNS(=O)(=O)c1ccc(-c2cc(B(O)O)ccc2F)cc1
InChIInChI=1S/C12H11BFNO4S/c14-12-6-3-9(13(16)17)7-11(12)8-1-4-10(5-2-8)20(15,18)19/h1-7,16-17H,(H2,15,18,19)
InChIKeyOUSGZVHIVQEMEM-UHFFFAOYSA-N
MW295.10 g/mol
LogP-0.18
Rot. Bonds3

About [4-fluoro-3-(4-sulfamoylphenyl)phenyl]boronic acid

[4-fluoro-3-(4-sulfamoylphenyl)phenyl]boronic acid (PubChem CID 71548098) has the molecular formula C12H11BFNO4S and a molecular weight of 295.10 g/mol. Its IUPAC name is [4-fluoro-3-(4-sulfamoylphenyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-fluoro-3-(4-sulfamoylphenyl)phenyl]boronic acid
PubChem CID71548098
Molecular FormulaC12H11BFNO4S
Molecular Weight295.10 g/mol
Exact Mass295.05
IUPAC Name[4-fluoro-3-(4-sulfamoylphenyl)phenyl]boronic acid
SMILESNS(=O)(=O)c1ccc(-c2cc(B(O)O)ccc2F)cc1
InChIInChI=1S/C12H11BFNO4S/c14-12-6-3-9(13(16)17)7-11(12)8-1-4-10(5-2-8)20(15,18)19/h1-7,16-17H,(H2,15,18,19)
InChIKeyOUSGZVHIVQEMEM-UHFFFAOYSA-N
XLogP-0.18
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.10
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
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 [4-fluoro-3-(4-sulfamoylphenyl)phenyl]boronic acid?
The IUPAC name of [4-fluoro-3-(4-sulfamoylphenyl)phenyl]boronic acid (CID 71548098) is [4-fluoro-3-(4-sulfamoylphenyl)phenyl]boronic acid.
What is the SMILES notation for [4-fluoro-3-(4-sulfamoylphenyl)phenyl]boronic acid?
The canonical SMILES for [4-fluoro-3-(4-sulfamoylphenyl)phenyl]boronic acid is NS(=O)(=O)c1ccc(-c2cc(B(O)O)ccc2F)cc1.
What is the InChIKey of [4-fluoro-3-(4-sulfamoylphenyl)phenyl]boronic acid?
The InChIKey is OUSGZVHIVQEMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BFNO4S/c14-12-6-3-9(13(16)17)7-11(12)8-1-4-10(5-2-8)20(15,18)19/h1-7,16-17H,(H2,15,18,19).
What are the key properties of [4-fluoro-3-(4-sulfamoylphenyl)phenyl]boronic acid?
[4-fluoro-3-(4-sulfamoylphenyl)phenyl]boronic acid has a molecular weight of 295.10 g/mol, XLogP of -0.18, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(4-sulfamoylphenyl)phenyl]boronic acid is sourced from PubChem (CID 71548098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).