(2-methoxy-2-oxoethyl)-triphenylphosphanium bromide

C21H20BrO2P — CID 2733211

IUPAC(2-methoxy-2-oxoethyl)-triphenylphosphanium bromide
SMILESCOC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C21H20O2P.BrH/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;/h2-16H,17H2,1H3;1H/q+1;/p-1
InChIKeyVCWBQLMDSMSVRL-UHFFFAOYSA-M
MW415.27 g/mol
LogP0.16
Rot. Bonds5

About (2-methoxy-2-oxoethyl)-triphenylphosphanium bromide

(2-methoxy-2-oxoethyl)-triphenylphosphanium bromide (PubChem CID 2733211) has the molecular formula C21H20BrO2P and a molecular weight of 415.27 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl)-triphenylphosphanium bromide.

Molecular Properties

Compound Name(2-methoxy-2-oxoethyl)-triphenylphosphanium bromide
PubChem CID2733211
Molecular FormulaC21H20BrO2P
Molecular Weight415.27 g/mol
Exact Mass414.04
IUPAC Name(2-methoxy-2-oxoethyl)-triphenylphosphanium bromide
SMILESCOC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C21H20O2P.BrH/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;/h2-16H,17H2,1H3;1H/q+1;/p-1
InChIKeyVCWBQLMDSMSVRL-UHFFFAOYSA-M
XLogP0.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.27
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Fentin acetate
CID 16682804
Bis(acetato-O-)triphenylantimony
CID 16683106
Triphenylplumbyl acetate
CID 16682953
Acetic acid, 2-(triphenylphosphoranylidene)-, methyl ester
CID 17453
1-(Triphenylphosphoranylidene)acetone
CID 15038
Ethyl 2-(triphenylphosphoranylidene)propionate
CID 79792
(4-Carboxybutyl)triphenylphosphonium bromide
CID 161236
Acetic acid, 2-(triphenylphosphoranylidene)-, ethyl ester
CID 70670
(Methoxymethyl)triphenylphosphonium chloride
CID 2723799
(Ethoxycarbonylmethyl)triphenylphosphonium bromide
CID 73731
Acetonyltriphenylphosphonium chloride
CID 196994
Methoxymethyl-triphenylphosphonium chloride
CID 2723798

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxoethyl)-triphenylphosphanium bromide?
The IUPAC name of (2-methoxy-2-oxoethyl)-triphenylphosphanium bromide (CID 2733211) is (2-methoxy-2-oxoethyl)-triphenylphosphanium bromide.
What is the SMILES notation for (2-methoxy-2-oxoethyl)-triphenylphosphanium bromide?
The canonical SMILES for (2-methoxy-2-oxoethyl)-triphenylphosphanium bromide is COC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of (2-methoxy-2-oxoethyl)-triphenylphosphanium bromide?
The InChIKey is VCWBQLMDSMSVRL-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20O2P.BrH/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;/h2-16H,17H2,1H3;1H/q+1;/p-1.
What are the key properties of (2-methoxy-2-oxoethyl)-triphenylphosphanium bromide?
(2-methoxy-2-oxoethyl)-triphenylphosphanium bromide has a molecular weight of 415.27 g/mol, XLogP of 0.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxoethyl)-triphenylphosphanium bromide is sourced from PubChem (CID 2733211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).