2-chloroethyl(triphenyl)phosphanium bromide

C20H19BrClP — CID 3084530

IUPAC2-chloroethyl(triphenyl)phosphanium bromide
SMILESClCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C20H19ClP.BrH/c21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;/h1-15H,16-17H2;1H/q+1;/p-1
InChIKeyHETXOZDAMZALJQ-UHFFFAOYSA-M
MW405.70 g/mol
LogP1.22
Rot. Bonds5

About 2-chloroethyl(triphenyl)phosphanium bromide

2-chloroethyl(triphenyl)phosphanium bromide (PubChem CID 3084530) has the molecular formula C20H19BrClP and a molecular weight of 405.70 g/mol. Its IUPAC name is 2-chloroethyl(triphenyl)phosphanium bromide.

Molecular Properties

Compound Name2-chloroethyl(triphenyl)phosphanium bromide
PubChem CID3084530
Molecular FormulaC20H19BrClP
Molecular Weight405.70 g/mol
Exact Mass404.01
IUPAC Name2-chloroethyl(triphenyl)phosphanium bromide
SMILESClCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C20H19ClP.BrH/c21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;/h1-15H,16-17H2;1H/q+1;/p-1
InChIKeyHETXOZDAMZALJQ-UHFFFAOYSA-M
XLogP1.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.70
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl(triphenyl)phosphanium bromide?
The IUPAC name of 2-chloroethyl(triphenyl)phosphanium bromide (CID 3084530) is 2-chloroethyl(triphenyl)phosphanium bromide.
What is the SMILES notation for 2-chloroethyl(triphenyl)phosphanium bromide?
The canonical SMILES for 2-chloroethyl(triphenyl)phosphanium bromide is ClCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of 2-chloroethyl(triphenyl)phosphanium bromide?
The InChIKey is HETXOZDAMZALJQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19ClP.BrH/c21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;/h1-15H,16-17H2;1H/q+1;/p-1.
What are the key properties of 2-chloroethyl(triphenyl)phosphanium bromide?
2-chloroethyl(triphenyl)phosphanium bromide has a molecular weight of 405.70 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl(triphenyl)phosphanium bromide is sourced from PubChem (CID 3084530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).