(3-chloro-2-oxopropyl)-triphenylphosphanium chloride

C21H19Cl2OP — CID 2773628

IUPAC(3-chloro-2-oxopropyl)-triphenylphosphanium chloride
SMILESO=C(CCl)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C21H19ClOP.ClH/c22-16-18(23)17-24(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;/h1-15H,16-17H2;1H/q+1;/p-1
InChIKeyHLQOHQLJKMAQPH-UHFFFAOYSA-M
MW389.26 g/mol
LogP0.79
Rot. Bonds6

About (3-chloro-2-oxopropyl)-triphenylphosphanium chloride

(3-chloro-2-oxopropyl)-triphenylphosphanium chloride (PubChem CID 2773628) has the molecular formula C21H19Cl2OP and a molecular weight of 389.26 g/mol. Its IUPAC name is (3-chloro-2-oxopropyl)-triphenylphosphanium chloride.

Molecular Properties

Compound Name(3-chloro-2-oxopropyl)-triphenylphosphanium chloride
PubChem CID2773628
Molecular FormulaC21H19Cl2OP
Molecular Weight389.26 g/mol
Exact Mass388.06
IUPAC Name(3-chloro-2-oxopropyl)-triphenylphosphanium chloride
SMILESO=C(CCl)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C21H19ClOP.ClH/c22-16-18(23)17-24(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;/h1-15H,16-17H2;1H/q+1;/p-1
InChIKeyHLQOHQLJKMAQPH-UHFFFAOYSA-M
XLogP0.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.26
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-3-triphenylphosphaniumylpropyl)-triphenylphosphanium;dihydrobromide
CID 126957206
(6-chloro-2-oxohexyl)-triphenylphosphanium chloride
CID 20526427
2-oxopentyl(triphenyl)phosphanium
CID 20542903
tris(carboxymethyl(triphenyl)phosphanium);ruthenium
CID 154640778
2-hydroxyprop-2-enyl(triphenyl)phosphanium
CID 87987805
2-oxooctyl(triphenyl)phosphanium iodide
CID 158193505
[2-(cyclopropylamino)-2-oxoethyl]-triphenylphosphanium
CID 10363317
(3,3-dimethyl-2-oxobutyl)-triphenylphosphanium bromide
CID 19850748
[(E,2E)-2-benzylidene-4-oxo-7-phenyl-6-(triphenylphosphaniumylmethyl)hept-6-enyl]-triphenylphosphanium
CID 6390562
[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-triphenylphosphanium
CID 11743885
1-chloro-4-(2-fluorophenyl)-4-hydroxybutan-2-one
CID 86094185
[2-(methoxymethoxy)-2-oxoethyl]-triphenylphosphanium
CID 23119083

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-oxopropyl)-triphenylphosphanium chloride?
The IUPAC name of (3-chloro-2-oxopropyl)-triphenylphosphanium chloride (CID 2773628) is (3-chloro-2-oxopropyl)-triphenylphosphanium chloride.
What is the SMILES notation for (3-chloro-2-oxopropyl)-triphenylphosphanium chloride?
The canonical SMILES for (3-chloro-2-oxopropyl)-triphenylphosphanium chloride is O=C(CCl)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-].
What is the InChIKey of (3-chloro-2-oxopropyl)-triphenylphosphanium chloride?
The InChIKey is HLQOHQLJKMAQPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H19ClOP.ClH/c22-16-18(23)17-24(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;/h1-15H,16-17H2;1H/q+1;/p-1.
What are the key properties of (3-chloro-2-oxopropyl)-triphenylphosphanium chloride?
(3-chloro-2-oxopropyl)-triphenylphosphanium chloride has a molecular weight of 389.26 g/mol, XLogP of 0.79, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-oxopropyl)-triphenylphosphanium chloride is sourced from PubChem (CID 2773628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).