4-phosphonobenzoic acid

C7H7O5P — CID 12054

IUPAC4-phosphonobenzoic acid
SMILESO=C(O)c1ccc(P(=O)(O)O)cc1
InChIInChI=1S/C7H7O5P/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)
InChIKeyIEQICHVXWFGDAN-UHFFFAOYSA-N
MW202.10 g/mol
LogP0.19
Rot. Bonds2

About 4-phosphonobenzoic acid

4-phosphonobenzoic acid (PubChem CID 12054) has the molecular formula C7H7O5P and a molecular weight of 202.10 g/mol. Its IUPAC name is 4-phosphonobenzoic acid.

Molecular Properties

Compound Name4-phosphonobenzoic acid
PubChem CID12054
Molecular FormulaC7H7O5P
Molecular Weight202.10 g/mol
Exact Mass202.00
IUPAC Name4-phosphonobenzoic acid
SMILESO=C(O)c1ccc(P(=O)(O)O)cc1
InChIInChI=1S/C7H7O5P/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)
InChIKeyIEQICHVXWFGDAN-UHFFFAOYSA-N
XLogP0.19
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.10
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-phosphonobenzoic acid?
The IUPAC name of 4-phosphonobenzoic acid (CID 12054) is 4-phosphonobenzoic acid.
What is the SMILES notation for 4-phosphonobenzoic acid?
The canonical SMILES for 4-phosphonobenzoic acid is O=C(O)c1ccc(P(=O)(O)O)cc1.
What is the InChIKey of 4-phosphonobenzoic acid?
The InChIKey is IEQICHVXWFGDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7O5P/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H2,10,11,12).
What are the key properties of 4-phosphonobenzoic acid?
4-phosphonobenzoic acid has a molecular weight of 202.10 g/mol, XLogP of 0.19, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phosphonobenzoic acid is sourced from PubChem (CID 12054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).