3-benzoyloxypropyl(triphenyl)phosphanium;hydrobromide

C28H27BrO2P+ — CID 126958911

IUPAC3-benzoyloxypropyl(triphenyl)phosphanium;hydrobromide
SMILESBr.O=C(OCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H26O2P.BrH/c29-28(24-14-5-1-6-15-24)30-22-13-23-31(25-16-7-2-8-17-25,26-18-9-3-10-19-26)27-20-11-4-12-21-27;/h1-12,14-21H,13,22-23H2;1H/q+1;
InChIKeyZMKCTJPFEYRZOT-UHFFFAOYSA-N
MW506.40 g/mol
LogP5.81
Rot. Bonds8

About 3-benzoyloxypropyl(triphenyl)phosphanium;hydrobromide

3-benzoyloxypropyl(triphenyl)phosphanium;hydrobromide (PubChem CID 126958911) has the molecular formula C28H27BrO2P+ and a molecular weight of 506.40 g/mol. Its IUPAC name is 3-benzoyloxypropyl(triphenyl)phosphanium;hydrobromide.

Molecular Properties

Compound Name3-benzoyloxypropyl(triphenyl)phosphanium;hydrobromide
PubChem CID126958911
Molecular FormulaC28H27BrO2P+
Molecular Weight506.40 g/mol
Exact Mass505.09
IUPAC Name3-benzoyloxypropyl(triphenyl)phosphanium;hydrobromide
SMILESBr.O=C(OCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H26O2P.BrH/c29-28(24-14-5-1-6-15-24)30-22-13-23-31(25-16-7-2-8-17-25,26-18-9-3-10-19-26)27-20-11-4-12-21-27;/h1-12,14-21H,13,22-23H2;1H/q+1;
InChIKeyZMKCTJPFEYRZOT-UHFFFAOYSA-N
XLogP5.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.40
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

triphenyl-[3-[2-(pyridine-3-carbonyloxy)ethoxy]propyl]phosphanium
CID 169012695
4,4-dichlorobutyl benzoate
CID 154188373
(2R)-2-amino-5-benzoyloxypentanoic acid
CID 96559711
9-acetyloxynonyl(triphenyl)phosphanium bromide
CID 11092632
14-methylpentadecyl benzoate
CID 141181298
4-bromopentyl benzoate
CID 11288720
(111C)butyl benzoate
CID 11994383
3-(2-methylprop-2-enoyloxy)propyl-triphenylphosphanium bromide
CID 175823134
4-methoxypentyl benzoate
CID 177401647
2-benzoyloxyethyl benzoate;ethene
CID 67969171
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125

Frequently Asked Questions

What is the IUPAC name of 3-benzoyloxypropyl(triphenyl)phosphanium;hydrobromide?
The IUPAC name of 3-benzoyloxypropyl(triphenyl)phosphanium;hydrobromide (CID 126958911) is 3-benzoyloxypropyl(triphenyl)phosphanium;hydrobromide.
What is the SMILES notation for 3-benzoyloxypropyl(triphenyl)phosphanium;hydrobromide?
The canonical SMILES for 3-benzoyloxypropyl(triphenyl)phosphanium;hydrobromide is Br.O=C(OCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of 3-benzoyloxypropyl(triphenyl)phosphanium;hydrobromide?
The InChIKey is ZMKCTJPFEYRZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O2P.BrH/c29-28(24-14-5-1-6-15-24)30-22-13-23-31(25-16-7-2-8-17-25,26-18-9-3-10-19-26)27-20-11-4-12-21-27;/h1-12,14-21H,13,22-23H2;1H/q+1;.
What are the key properties of 3-benzoyloxypropyl(triphenyl)phosphanium;hydrobromide?
3-benzoyloxypropyl(triphenyl)phosphanium;hydrobromide has a molecular weight of 506.40 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyloxypropyl(triphenyl)phosphanium;hydrobromide is sourced from PubChem (CID 126958911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).