[(E)-2-carboxyethenyl]-triphenylphosphanium

C21H18O2P+ — CID 6332531

IUPAC[(E)-2-carboxyethenyl]-triphenylphosphanium
SMILESO=C(O)/C=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H17O2P/c22-21(23)16-17-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H/p+1/b17-16+
InChIKeyVMVBMPHDTZDDMY-WUKNDPDISA-O
MW333.35 g/mol
LogP3.58
Rot. Bonds5

About [(E)-2-carboxyethenyl]-triphenylphosphanium

[(E)-2-carboxyethenyl]-triphenylphosphanium (PubChem CID 6332531) has the molecular formula C21H18O2P+ and a molecular weight of 333.35 g/mol. Its IUPAC name is [(E)-2-carboxyethenyl]-triphenylphosphanium.

Molecular Properties

Compound Name[(E)-2-carboxyethenyl]-triphenylphosphanium
PubChem CID6332531
Molecular FormulaC21H18O2P+
Molecular Weight333.35 g/mol
Exact Mass333.10
IUPAC Name[(E)-2-carboxyethenyl]-triphenylphosphanium
SMILESO=C(O)/C=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H17O2P/c22-21(23)16-17-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H/p+1/b17-16+
InChIKeyVMVBMPHDTZDDMY-WUKNDPDISA-O
XLogP3.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-carboxyethenyl]-triphenylphosphanium?
The IUPAC name of [(E)-2-carboxyethenyl]-triphenylphosphanium (CID 6332531) is [(E)-2-carboxyethenyl]-triphenylphosphanium.
What is the SMILES notation for [(E)-2-carboxyethenyl]-triphenylphosphanium?
The canonical SMILES for [(E)-2-carboxyethenyl]-triphenylphosphanium is O=C(O)/C=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(E)-2-carboxyethenyl]-triphenylphosphanium?
The InChIKey is VMVBMPHDTZDDMY-WUKNDPDISA-O. The full InChI is InChI=1S/C21H17O2P/c22-21(23)16-17-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H/p+1/b17-16+.
What are the key properties of [(E)-2-carboxyethenyl]-triphenylphosphanium?
[(E)-2-carboxyethenyl]-triphenylphosphanium has a molecular weight of 333.35 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-carboxyethenyl]-triphenylphosphanium is sourced from PubChem (CID 6332531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).