(6-chloro-2-oxohexyl)-triphenylphosphanium chloride

C24H25Cl2OP — CID 20526427

IUPAC(6-chloro-2-oxohexyl)-triphenylphosphanium chloride
SMILESO=C(CCCCCl)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C24H25ClOP.ClH/c25-19-11-10-12-21(26)20-27(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24;/h1-9,13-18H,10-12,19-20H2;1H/q+1;/p-1
InChIKeyVAWBQEAZOIRDRO-UHFFFAOYSA-M
MW431.34 g/mol
LogP1.96
Rot. Bonds9

About (6-chloro-2-oxohexyl)-triphenylphosphanium chloride

(6-chloro-2-oxohexyl)-triphenylphosphanium chloride (PubChem CID 20526427) has the molecular formula C24H25Cl2OP and a molecular weight of 431.34 g/mol. Its IUPAC name is (6-chloro-2-oxohexyl)-triphenylphosphanium chloride.

Molecular Properties

Compound Name(6-chloro-2-oxohexyl)-triphenylphosphanium chloride
PubChem CID20526427
Molecular FormulaC24H25Cl2OP
Molecular Weight431.34 g/mol
Exact Mass430.10
IUPAC Name(6-chloro-2-oxohexyl)-triphenylphosphanium chloride
SMILESO=C(CCCCCl)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C24H25ClOP.ClH/c25-19-11-10-12-21(26)20-27(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24;/h1-9,13-18H,10-12,19-20H2;1H/q+1;/p-1
InChIKeyVAWBQEAZOIRDRO-UHFFFAOYSA-M
XLogP1.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.34
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-2-oxopropyl)-triphenylphosphanium chloride
CID 2773628
2-oxooctyl(triphenyl)phosphanium iodide
CID 158193505
(2-oxo-3-triphenylphosphaniumylpropyl)-triphenylphosphanium;dihydrobromide
CID 126957206
2-oxopentyl(triphenyl)phosphanium
CID 20542903
7-chloro-1-phenylheptan-3-one
CID 57471587
tris(carboxymethyl(triphenyl)phosphanium);ruthenium
CID 154640778
3-chloropropyl(triphenyl)phosphanium;gold
CID 71396572
9-carboxynonyl(triphenyl)phosphanium iodide
CID 126698035
1,15-dichloropentadecan-8-one
CID 175201480
6-chloro-1-(4-phenoxyphenyl)hexan-2-one
CID 176903490
9-chloronon-2-enyl(triphenyl)phosphanium chloride
CID 174231324
2-hydroxyprop-2-enyl(triphenyl)phosphanium
CID 87987805

Frequently Asked Questions

What is the IUPAC name of (6-chloro-2-oxohexyl)-triphenylphosphanium chloride?
The IUPAC name of (6-chloro-2-oxohexyl)-triphenylphosphanium chloride (CID 20526427) is (6-chloro-2-oxohexyl)-triphenylphosphanium chloride.
What is the SMILES notation for (6-chloro-2-oxohexyl)-triphenylphosphanium chloride?
The canonical SMILES for (6-chloro-2-oxohexyl)-triphenylphosphanium chloride is O=C(CCCCCl)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-].
What is the InChIKey of (6-chloro-2-oxohexyl)-triphenylphosphanium chloride?
The InChIKey is VAWBQEAZOIRDRO-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H25ClOP.ClH/c25-19-11-10-12-21(26)20-27(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24;/h1-9,13-18H,10-12,19-20H2;1H/q+1;/p-1.
What are the key properties of (6-chloro-2-oxohexyl)-triphenylphosphanium chloride?
(6-chloro-2-oxohexyl)-triphenylphosphanium chloride has a molecular weight of 431.34 g/mol, XLogP of 1.96, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2-oxohexyl)-triphenylphosphanium chloride is sourced from PubChem (CID 20526427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).