2-phenoxyethyl(triphenyl)phosphanium bromide

C26H24BrOP — CID 2778279

IUPAC2-phenoxyethyl(triphenyl)phosphanium bromide
SMILES[Br-].c1ccc(OCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H24OP.BrH/c1-5-13-23(14-6-1)27-21-22-28(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26;/h1-20H,21-22H2;1H/q+1;/p-1
InChIKeyQFIVZQJPMLZRIS-UHFFFAOYSA-M
MW463.36 g/mol
LogP2.06
Rot. Bonds7

About 2-phenoxyethyl(triphenyl)phosphanium bromide

2-phenoxyethyl(triphenyl)phosphanium bromide (PubChem CID 2778279) has the molecular formula C26H24BrOP and a molecular weight of 463.36 g/mol. Its IUPAC name is 2-phenoxyethyl(triphenyl)phosphanium bromide.

Molecular Properties

Compound Name2-phenoxyethyl(triphenyl)phosphanium bromide
PubChem CID2778279
Molecular FormulaC26H24BrOP
Molecular Weight463.36 g/mol
Exact Mass462.07
IUPAC Name2-phenoxyethyl(triphenyl)phosphanium bromide
SMILES[Br-].c1ccc(OCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H24OP.BrH/c1-5-13-23(14-6-1)27-21-22-28(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26;/h1-20H,21-22H2;1H/q+1;/p-1
InChIKeyQFIVZQJPMLZRIS-UHFFFAOYSA-M
XLogP2.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl(triphenyl)phosphanium bromide?
The IUPAC name of 2-phenoxyethyl(triphenyl)phosphanium bromide (CID 2778279) is 2-phenoxyethyl(triphenyl)phosphanium bromide.
What is the SMILES notation for 2-phenoxyethyl(triphenyl)phosphanium bromide?
The canonical SMILES for 2-phenoxyethyl(triphenyl)phosphanium bromide is [Br-].c1ccc(OCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-phenoxyethyl(triphenyl)phosphanium bromide?
The InChIKey is QFIVZQJPMLZRIS-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H24OP.BrH/c1-5-13-23(14-6-1)27-21-22-28(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26;/h1-20H,21-22H2;1H/q+1;/p-1.
What are the key properties of 2-phenoxyethyl(triphenyl)phosphanium bromide?
2-phenoxyethyl(triphenyl)phosphanium bromide has a molecular weight of 463.36 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl(triphenyl)phosphanium bromide is sourced from PubChem (CID 2778279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).