benzyl(triphenyl)phosphanium benzoate

C32H27O2P — CID 22595227

IUPACbenzyl(triphenyl)phosphanium benzoate
SMILESO=C([O-])c1ccccc1.c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H22P.C7H6O2/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;8-7(9)6-4-2-1-3-5-6/h1-20H,21H2;1-5H,(H,8,9)/q+1;/p-1
InChIKeyYEWPYRNFQCQUBD-UHFFFAOYSA-M
MW474.54 g/mol
LogP5.23
Rot. Bonds6

About benzyl(triphenyl)phosphanium benzoate

benzyl(triphenyl)phosphanium benzoate (PubChem CID 22595227) has the molecular formula C32H27O2P and a molecular weight of 474.54 g/mol. Its IUPAC name is benzyl(triphenyl)phosphanium benzoate.

Molecular Properties

Compound Namebenzyl(triphenyl)phosphanium benzoate
PubChem CID22595227
Molecular FormulaC32H27O2P
Molecular Weight474.54 g/mol
Exact Mass474.17
IUPAC Namebenzyl(triphenyl)phosphanium benzoate
SMILESO=C([O-])c1ccccc1.c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H22P.C7H6O2/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;8-7(9)6-4-2-1-3-5-6/h1-20H,21H2;1-5H,(H,8,9)/q+1;/p-1
InChIKeyYEWPYRNFQCQUBD-UHFFFAOYSA-M
XLogP5.23
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 55.23
H-Bond Donors ≤ 50
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 benzyl(triphenyl)phosphanium benzoate?
The IUPAC name of benzyl(triphenyl)phosphanium benzoate (CID 22595227) is benzyl(triphenyl)phosphanium benzoate.
What is the SMILES notation for benzyl(triphenyl)phosphanium benzoate?
The canonical SMILES for benzyl(triphenyl)phosphanium benzoate is O=C([O-])c1ccccc1.c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzyl(triphenyl)phosphanium benzoate?
The InChIKey is YEWPYRNFQCQUBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H22P.C7H6O2/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;8-7(9)6-4-2-1-3-5-6/h1-20H,21H2;1-5H,(H,8,9)/q+1;/p-1.
What are the key properties of benzyl(triphenyl)phosphanium benzoate?
benzyl(triphenyl)phosphanium benzoate has a molecular weight of 474.54 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(triphenyl)phosphanium benzoate is sourced from PubChem (CID 22595227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).