4-boronooxyphthalic acid

C8H7BO7 — CID 142763487

IUPAC4-boronooxyphthalic acid
SMILESO=C(O)c1ccc(OB(O)O)cc1C(=O)O
InChIInChI=1S/C8H7BO7/c10-7(11)5-2-1-4(16-9(14)15)3-6(5)8(12)13/h1-3,14-15H,(H,10,11)(H,12,13)
InChIKeyJARNKFOGTRMSFD-UHFFFAOYSA-N
MW225.95 g/mol
LogP-0.57
Rot. Bonds4

About 4-boronooxyphthalic acid

4-boronooxyphthalic acid (PubChem CID 142763487) has the molecular formula C8H7BO7 and a molecular weight of 225.95 g/mol. Its IUPAC name is 4-boronooxyphthalic acid.

Molecular Properties

Compound Name4-boronooxyphthalic acid
PubChem CID142763487
Molecular FormulaC8H7BO7
Molecular Weight225.95 g/mol
Exact Mass226.03
IUPAC Name4-boronooxyphthalic acid
SMILESO=C(O)c1ccc(OB(O)O)cc1C(=O)O
InChIInChI=1S/C8H7BO7/c10-7(11)5-2-1-4(16-9(14)15)3-6(5)8(12)13/h1-3,14-15H,(H,10,11)(H,12,13)
InChIKeyJARNKFOGTRMSFD-UHFFFAOYSA-N
XLogP-0.57
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.95
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-(hydroxymethoxy)phthalic acid
CID 59987177
4-(trifluoromethylsulfonyloxy)phthalic acid
CID 87855598
4-(methylaminooxy)phthalic acid
CID 174708715
4-cyanatophthalic acid
CID 139964459
4-[4-[4-(3,4-dicarboxyphenoxy)phenyl]sulfinylphenoxy]phthalic acid
CID 67379167
[3-methyl-4-(methylcarbamoyl)phenoxy]boronic acid
CID 142792851
4-[(3,4-dicarboxyphenoxy)-diphenyl-λ4-sulfanyl]oxyphthalic acid
CID 23168447
4-[[2,6-bis(3,4-dicarboxyphenoxy)-4-pyridinyl]oxy]phthalic acid
CID 67343205
4-benzoylperoxyphthalic acid
CID 174687736
1,1'-biphenyl;4-(3,4-dicarboxyphenoxy)sulfanyloxyphthalic acid
CID 69061581
benzene-1,2,4,5-tetracarboxylic acid;lanthanum
CID 157172767
4-(3-oxopropoxy)phthalic acid
CID 57222594

Frequently Asked Questions

What is the IUPAC name of 4-boronooxyphthalic acid?
The IUPAC name of 4-boronooxyphthalic acid (CID 142763487) is 4-boronooxyphthalic acid.
What is the SMILES notation for 4-boronooxyphthalic acid?
The canonical SMILES for 4-boronooxyphthalic acid is O=C(O)c1ccc(OB(O)O)cc1C(=O)O.
What is the InChIKey of 4-boronooxyphthalic acid?
The InChIKey is JARNKFOGTRMSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BO7/c10-7(11)5-2-1-4(16-9(14)15)3-6(5)8(12)13/h1-3,14-15H,(H,10,11)(H,12,13).
What are the key properties of 4-boronooxyphthalic acid?
4-boronooxyphthalic acid has a molecular weight of 225.95 g/mol, XLogP of -0.57, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-boronooxyphthalic acid is sourced from PubChem (CID 142763487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).