[1-(2-chloroethoxy)-2-ethoxy-2-oxoethyl]-oxo-phenylphosphanium

C12H15ClO4P+ — CID 67707740

IUPAC[1-(2-chloroethoxy)-2-ethoxy-2-oxoethyl]-oxo-phenylphosphanium
SMILESCCOC(=O)C(OCCCl)[P+](=O)c1ccccc1
InChIInChI=1S/C12H15ClO4P/c1-2-16-11(14)12(17-9-8-13)18(15)10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3/q+1
InChIKeyYVXRRNPPOLJPNM-UHFFFAOYSA-N
MW289.68 g/mol
LogP2.28
Rot. Bonds7

About [1-(2-chloroethoxy)-2-ethoxy-2-oxoethyl]-oxo-phenylphosphanium

[1-(2-chloroethoxy)-2-ethoxy-2-oxoethyl]-oxo-phenylphosphanium (PubChem CID 67707740) has the molecular formula C12H15ClO4P+ and a molecular weight of 289.68 g/mol. Its IUPAC name is [1-(2-chloroethoxy)-2-ethoxy-2-oxoethyl]-oxo-phenylphosphanium.

Molecular Properties

Compound Name[1-(2-chloroethoxy)-2-ethoxy-2-oxoethyl]-oxo-phenylphosphanium
PubChem CID67707740
Molecular FormulaC12H15ClO4P+
Molecular Weight289.68 g/mol
Exact Mass289.04
IUPAC Name[1-(2-chloroethoxy)-2-ethoxy-2-oxoethyl]-oxo-phenylphosphanium
SMILESCCOC(=O)C(OCCCl)[P+](=O)c1ccccc1
InChIInChI=1S/C12H15ClO4P/c1-2-16-11(14)12(17-9-8-13)18(15)10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3/q+1
InChIKeyYVXRRNPPOLJPNM-UHFFFAOYSA-N
XLogP2.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.68
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl 2-hydroxy-2-phenylacetate;methane;dihydrochloride
CID 174768847
sodium;ethyl 2-hydroxy-2-phenylacetate;hydride
CID 175364908
(1,2-diethoxy-2-oxoethyl)-triphenylphosphanium;hydrochloride
CID 126960654
ethyl 2-heptoxy-2-phenylacetate
CID 106676796
ethyl (2R)-2-hydroxy-2-(4-phenylphenyl)acetate
CID 885195
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171
2-ethoxycarbonyl-5-phenoxypentanoic acid
CID 54066512
ethyl 2-(3,3-dimethylbutoxy)-2-phenylacetate
CID 106676840
2-ethoxycarbonyl-4-hydroxy-4-phenylpentanoic acid
CID 113360333
ethyl (2S,3R)-2,3-diethoxy-3-phenylpropanoate
CID 91748652
pentyl (2R)-2-hydroxy-2-phenylacetate
CID 67071786

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloroethoxy)-2-ethoxy-2-oxoethyl]-oxo-phenylphosphanium?
The IUPAC name of [1-(2-chloroethoxy)-2-ethoxy-2-oxoethyl]-oxo-phenylphosphanium (CID 67707740) is [1-(2-chloroethoxy)-2-ethoxy-2-oxoethyl]-oxo-phenylphosphanium.
What is the SMILES notation for [1-(2-chloroethoxy)-2-ethoxy-2-oxoethyl]-oxo-phenylphosphanium?
The canonical SMILES for [1-(2-chloroethoxy)-2-ethoxy-2-oxoethyl]-oxo-phenylphosphanium is CCOC(=O)C(OCCCl)[P+](=O)c1ccccc1.
What is the InChIKey of [1-(2-chloroethoxy)-2-ethoxy-2-oxoethyl]-oxo-phenylphosphanium?
The InChIKey is YVXRRNPPOLJPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO4P/c1-2-16-11(14)12(17-9-8-13)18(15)10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3/q+1.
What are the key properties of [1-(2-chloroethoxy)-2-ethoxy-2-oxoethyl]-oxo-phenylphosphanium?
[1-(2-chloroethoxy)-2-ethoxy-2-oxoethyl]-oxo-phenylphosphanium has a molecular weight of 289.68 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloroethoxy)-2-ethoxy-2-oxoethyl]-oxo-phenylphosphanium is sourced from PubChem (CID 67707740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).