3-bromopropyl-(4-carboxyphenyl)-diphenylphosphanium

C22H21BrO2P+ — CID 155644399

IUPAC3-bromopropyl-(4-carboxyphenyl)-diphenylphosphanium
SMILESO=C(O)c1ccc([P+](CCCBr)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H20BrO2P/c23-16-7-17-26(19-8-3-1-4-9-19,20-10-5-2-6-11-20)21-14-12-18(13-15-21)22(24)25/h1-6,8-15H,7,16-17H2/p+1
InChIKeyIOUSVMCULGDHHN-UHFFFAOYSA-O
MW428.29 g/mol
LogP4.46
Rot. Bonds7

About 3-bromopropyl-(4-carboxyphenyl)-diphenylphosphanium

3-bromopropyl-(4-carboxyphenyl)-diphenylphosphanium (PubChem CID 155644399) has the molecular formula C22H21BrO2P+ and a molecular weight of 428.29 g/mol. Its IUPAC name is 3-bromopropyl-(4-carboxyphenyl)-diphenylphosphanium.

Molecular Properties

Compound Name3-bromopropyl-(4-carboxyphenyl)-diphenylphosphanium
PubChem CID155644399
Molecular FormulaC22H21BrO2P+
Molecular Weight428.29 g/mol
Exact Mass427.05
IUPAC Name3-bromopropyl-(4-carboxyphenyl)-diphenylphosphanium
SMILESO=C(O)c1ccc([P+](CCCBr)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H20BrO2P/c23-16-7-17-26(19-8-3-1-4-9-19,20-10-5-2-6-11-20)21-14-12-18(13-15-21)22(24)25/h1-6,8-15H,7,16-17H2/p+1
InChIKeyIOUSVMCULGDHHN-UHFFFAOYSA-O
XLogP4.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 54.46
H-Bond Donors ≤ 51
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

8-bromooctyl(triphenyl)phosphanium
CID 11991463
5-bromopentyl(triphenyl)phosphanium
CID 53436148
bromomethane;6-carboxyhexyl(triphenyl)phosphanium
CID 177012688
(5-carboxy-5,5-difluoropentyl)-triphenylphosphanium
CID 21329542
triphenyl(3-triphenylphosphaniumylpropyl)phosphanium;hydrobromide
CID 22210440
triphenyl(7-triphenylphosphaniumylheptyl)phosphanium dibromide
CID 19082496
9-carboxynonyl(triphenyl)phosphanium iodide
CID 126698035
(6-carboxy-6,6-difluorohexyl)-triphenylphosphanium
CID 21401780
(4-methoxy-4-oxobutyl)-triphenylphosphanium
CID 11015715
(5-methoxy-5-oxopentyl)-triphenylphosphanium
CID 3630851
azane;6-hydroxyhexyl(triphenyl)phosphanium;bromide
CID 172743171
(15-methoxy-15-oxopentadecyl)-triphenylphosphanium
CID 10508386

Frequently Asked Questions

What is the IUPAC name of 3-bromopropyl-(4-carboxyphenyl)-diphenylphosphanium?
The IUPAC name of 3-bromopropyl-(4-carboxyphenyl)-diphenylphosphanium (CID 155644399) is 3-bromopropyl-(4-carboxyphenyl)-diphenylphosphanium.
What is the SMILES notation for 3-bromopropyl-(4-carboxyphenyl)-diphenylphosphanium?
The canonical SMILES for 3-bromopropyl-(4-carboxyphenyl)-diphenylphosphanium is O=C(O)c1ccc([P+](CCCBr)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-bromopropyl-(4-carboxyphenyl)-diphenylphosphanium?
The InChIKey is IOUSVMCULGDHHN-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H20BrO2P/c23-16-7-17-26(19-8-3-1-4-9-19,20-10-5-2-6-11-20)21-14-12-18(13-15-21)22(24)25/h1-6,8-15H,7,16-17H2/p+1.
What are the key properties of 3-bromopropyl-(4-carboxyphenyl)-diphenylphosphanium?
3-bromopropyl-(4-carboxyphenyl)-diphenylphosphanium has a molecular weight of 428.29 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropyl-(4-carboxyphenyl)-diphenylphosphanium is sourced from PubChem (CID 155644399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).