[4-[4-(hydroxymethyl)phenoxy]phenyl]-triphenylphosphanium

C31H26O2P+ — CID 58948118

IUPAC[4-[4-(hydroxymethyl)phenoxy]phenyl]-triphenylphosphanium
SMILESOCc1ccc(Oc2ccc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C31H26O2P/c32-24-25-16-18-26(19-17-25)33-27-20-22-31(23-21-27)34(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-23,32H,24H2/q+1
InChIKeyIXFWWXVVBZMZSL-UHFFFAOYSA-N
MW461.52 g/mol
LogP5.59
Rot. Bonds7

About [4-[4-(hydroxymethyl)phenoxy]phenyl]-triphenylphosphanium

[4-[4-(hydroxymethyl)phenoxy]phenyl]-triphenylphosphanium (PubChem CID 58948118) has the molecular formula C31H26O2P+ and a molecular weight of 461.52 g/mol. Its IUPAC name is [4-[4-(hydroxymethyl)phenoxy]phenyl]-triphenylphosphanium.

Molecular Properties

Compound Name[4-[4-(hydroxymethyl)phenoxy]phenyl]-triphenylphosphanium
PubChem CID58948118
Molecular FormulaC31H26O2P+
Molecular Weight461.52 g/mol
Exact Mass461.17
IUPAC Name[4-[4-(hydroxymethyl)phenoxy]phenyl]-triphenylphosphanium
SMILESOCc1ccc(Oc2ccc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C31H26O2P/c32-24-25-16-18-26(19-17-25)33-27-20-22-31(23-21-27)34(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-23,32H,24H2/q+1
InChIKeyIXFWWXVVBZMZSL-UHFFFAOYSA-N
XLogP5.59
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 55.59
H-Bond Donors ≤ 51
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-[4-(hydroxymethyl)phenoxy]phenyl]-triphenylphosphanium?
The IUPAC name of [4-[4-(hydroxymethyl)phenoxy]phenyl]-triphenylphosphanium (CID 58948118) is [4-[4-(hydroxymethyl)phenoxy]phenyl]-triphenylphosphanium.
What is the SMILES notation for [4-[4-(hydroxymethyl)phenoxy]phenyl]-triphenylphosphanium?
The canonical SMILES for [4-[4-(hydroxymethyl)phenoxy]phenyl]-triphenylphosphanium is OCc1ccc(Oc2ccc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[4-(hydroxymethyl)phenoxy]phenyl]-triphenylphosphanium?
The InChIKey is IXFWWXVVBZMZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26O2P/c32-24-25-16-18-26(19-17-25)33-27-20-22-31(23-21-27)34(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-23,32H,24H2/q+1.
What are the key properties of [4-[4-(hydroxymethyl)phenoxy]phenyl]-triphenylphosphanium?
[4-[4-(hydroxymethyl)phenoxy]phenyl]-triphenylphosphanium has a molecular weight of 461.52 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(hydroxymethyl)phenoxy]phenyl]-triphenylphosphanium is sourced from PubChem (CID 58948118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).