(2-carboxy-1-phenylethyl)-triphenylphosphanium bromide

C27H24BrO2P — CID 45048009

IUPAC(2-carboxy-1-phenylethyl)-triphenylphosphanium bromide
SMILESO=C(O)CC(c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C27H23O2P.BrH/c28-27(29)21-26(22-13-5-1-6-14-22)30(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;/h1-20,26H,21H2;1H
InChIKeyFPPWTNMUFAVVFF-UHFFFAOYSA-N
MW491.37 g/mol
LogP2.20
Rot. Bonds7

About (2-carboxy-1-phenylethyl)-triphenylphosphanium bromide

(2-carboxy-1-phenylethyl)-triphenylphosphanium bromide (PubChem CID 45048009) has the molecular formula C27H24BrO2P and a molecular weight of 491.37 g/mol. Its IUPAC name is (2-carboxy-1-phenylethyl)-triphenylphosphanium bromide.

Molecular Properties

Compound Name(2-carboxy-1-phenylethyl)-triphenylphosphanium bromide
PubChem CID45048009
Molecular FormulaC27H24BrO2P
Molecular Weight491.37 g/mol
Exact Mass490.07
IUPAC Name(2-carboxy-1-phenylethyl)-triphenylphosphanium bromide
SMILESO=C(O)CC(c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C27H23O2P.BrH/c28-27(29)21-26(22-13-5-1-6-14-22)30(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;/h1-20,26H,21H2;1H
InChIKeyFPPWTNMUFAVVFF-UHFFFAOYSA-N
XLogP2.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-3-triphenylphosphaniumylpropanoate
CID 11189067
(3-ethoxy-3-oxo-1-phenylpropyl)-triphenylphosphanium
CID 3492868
[(1R)-2-hydroxy-1-phenylethyl]-triphenylphosphanium
CID 98159698
[(2R)-1-carboxypropan-2-yl]-triphenylphosphanium
CID 139198951
(3-bromo-1-phenylpropyl)-triphenylphosphanium bromide
CID 57375855
(3R)-3-phenyl-3-[(R)-phenylsulfinyl]propanoic acid
CID 95909198
3-chloro-3-phenylpropanoic acid
CID 22742526
2-phenylbutanedioic acid
CID 161009404
triphenyl(1-phenylnonyl)phosphanium bromide
CID 90019945
4-methyl-3-phenylpentanoic acid
CID 3249521
europium;tris(2-phenylbutanedioic acid)
CID 156846982
3-diphenylphosphanyl-3-phenylpropanoic acid
CID 11759426

Frequently Asked Questions

What is the IUPAC name of (2-carboxy-1-phenylethyl)-triphenylphosphanium bromide?
The IUPAC name of (2-carboxy-1-phenylethyl)-triphenylphosphanium bromide (CID 45048009) is (2-carboxy-1-phenylethyl)-triphenylphosphanium bromide.
What is the SMILES notation for (2-carboxy-1-phenylethyl)-triphenylphosphanium bromide?
The canonical SMILES for (2-carboxy-1-phenylethyl)-triphenylphosphanium bromide is O=C(O)CC(c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of (2-carboxy-1-phenylethyl)-triphenylphosphanium bromide?
The InChIKey is FPPWTNMUFAVVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23O2P.BrH/c28-27(29)21-26(22-13-5-1-6-14-22)30(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;/h1-20,26H,21H2;1H.
What are the key properties of (2-carboxy-1-phenylethyl)-triphenylphosphanium bromide?
(2-carboxy-1-phenylethyl)-triphenylphosphanium bromide has a molecular weight of 491.37 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carboxy-1-phenylethyl)-triphenylphosphanium bromide is sourced from PubChem (CID 45048009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).