2-oxopropyl(triphenyl)phosphanium bromide

C21H20BrOP — CID 638158

IUPAC2-oxopropyl(triphenyl)phosphanium bromide
SMILESCC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C21H20OP.BrH/c1-18(22)17-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21;/h2-16H,17H2,1H3;1H/q+1;/p-1
InChIKeyKZBWHCFTAAHIJJ-UHFFFAOYSA-M
MW399.27 g/mol
LogP0.57
Rot. Bonds5

About 2-oxopropyl(triphenyl)phosphanium bromide

2-oxopropyl(triphenyl)phosphanium bromide (PubChem CID 638158) has the molecular formula C21H20BrOP and a molecular weight of 399.27 g/mol. Its IUPAC name is 2-oxopropyl(triphenyl)phosphanium bromide.

Molecular Properties

Compound Name2-oxopropyl(triphenyl)phosphanium bromide
PubChem CID638158
Molecular FormulaC21H20BrOP
Molecular Weight399.27 g/mol
Exact Mass398.04
IUPAC Name2-oxopropyl(triphenyl)phosphanium bromide
SMILESCC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C21H20OP.BrH/c1-18(22)17-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21;/h2-16H,17H2,1H3;1H/q+1;/p-1
InChIKeyKZBWHCFTAAHIJJ-UHFFFAOYSA-M
XLogP0.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 50.57
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-oxopropyl(triphenyl)phosphanium bromide?
The IUPAC name of 2-oxopropyl(triphenyl)phosphanium bromide (CID 638158) is 2-oxopropyl(triphenyl)phosphanium bromide.
What is the SMILES notation for 2-oxopropyl(triphenyl)phosphanium bromide?
The canonical SMILES for 2-oxopropyl(triphenyl)phosphanium bromide is CC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of 2-oxopropyl(triphenyl)phosphanium bromide?
The InChIKey is KZBWHCFTAAHIJJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20OP.BrH/c1-18(22)17-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21;/h2-16H,17H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-oxopropyl(triphenyl)phosphanium bromide?
2-oxopropyl(triphenyl)phosphanium bromide has a molecular weight of 399.27 g/mol, XLogP of 0.57, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl(triphenyl)phosphanium bromide is sourced from PubChem (CID 638158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).