2-phenylethynylphosphonic acid

C8H7O3P — CID 2063295

IUPAC2-phenylethynylphosphonic acid
SMILESO=P(O)(O)C#Cc1ccccc1
InChIInChI=1S/C8H7O3P/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H,(H2,9,10,11)
InChIKeyNBUGGOCWWMRVRX-UHFFFAOYSA-N
MW182.11 g/mol
LogP1.17
Rot. Bonds

About 2-phenylethynylphosphonic acid

2-phenylethynylphosphonic acid (PubChem CID 2063295) has the molecular formula C8H7O3P and a molecular weight of 182.11 g/mol. Its IUPAC name is 2-phenylethynylphosphonic acid.

Molecular Properties

Compound Name2-phenylethynylphosphonic acid
PubChem CID2063295
Molecular FormulaC8H7O3P
Molecular Weight182.11 g/mol
Exact Mass182.01
IUPAC Name2-phenylethynylphosphonic acid
SMILESO=P(O)(O)C#Cc1ccccc1
InChIInChI=1S/C8H7O3P/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H,(H2,9,10,11)
InChIKeyNBUGGOCWWMRVRX-UHFFFAOYSA-N
XLogP1.17
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.11
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethynylphosphonic acid?
The IUPAC name of 2-phenylethynylphosphonic acid (CID 2063295) is 2-phenylethynylphosphonic acid.
What is the SMILES notation for 2-phenylethynylphosphonic acid?
The canonical SMILES for 2-phenylethynylphosphonic acid is O=P(O)(O)C#Cc1ccccc1.
What is the InChIKey of 2-phenylethynylphosphonic acid?
The InChIKey is NBUGGOCWWMRVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7O3P/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H,(H2,9,10,11).
What are the key properties of 2-phenylethynylphosphonic acid?
2-phenylethynylphosphonic acid has a molecular weight of 182.11 g/mol, XLogP of 1.17, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethynylphosphonic acid is sourced from PubChem (CID 2063295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).