lithium 1-[2-(4-chlorophenoxy)propanoyloxy]propyl-hydroxyphosphinate

C12H15ClLiO6P — CID 141174638

IUPAClithium 1-[2-(4-chlorophenoxy)propanoyloxy]propyl-hydroxyphosphinate
SMILESCCC(OC(=O)C(C)Oc1ccc(Cl)cc1)P(=O)([O-])O.[Li+]
InChIInChI=1S/C12H16ClO6P.Li/c1-3-11(20(15,16)17)19-12(14)8(2)18-10-6-4-9(13)5-7-10;/h4-8,11H,3H2,1-2H3,(H2,15,16,17);/q;+1/p-1
InChIKeyJOJYPRDQMAVTCY-UHFFFAOYSA-M
MW328.61 g/mol
LogP-1.06
Rot. Bonds6

About lithium 1-[2-(4-chlorophenoxy)propanoyloxy]propyl-hydroxyphosphinate

lithium 1-[2-(4-chlorophenoxy)propanoyloxy]propyl-hydroxyphosphinate (PubChem CID 141174638) has the molecular formula C12H15ClLiO6P and a molecular weight of 328.61 g/mol. Its IUPAC name is lithium 1-[2-(4-chlorophenoxy)propanoyloxy]propyl-hydroxyphosphinate.

Molecular Properties

Compound Namelithium 1-[2-(4-chlorophenoxy)propanoyloxy]propyl-hydroxyphosphinate
PubChem CID141174638
Molecular FormulaC12H15ClLiO6P
Molecular Weight328.61 g/mol
Exact Mass328.05
IUPAC Namelithium 1-[2-(4-chlorophenoxy)propanoyloxy]propyl-hydroxyphosphinate
SMILESCCC(OC(=O)C(C)Oc1ccc(Cl)cc1)P(=O)([O-])O.[Li+]
InChIInChI=1S/C12H16ClO6P.Li/c1-3-11(20(15,16)17)19-12(14)8(2)18-10-6-4-9(13)5-7-10;/h4-8,11H,3H2,1-2H3,(H2,15,16,17);/q;+1/p-1
InChIKeyJOJYPRDQMAVTCY-UHFFFAOYSA-M
XLogP-1.06
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.61
LogP ≤ 5-1.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-chlorophenoxy)propanoyloxy]butylphosphonic acid
CID 141174625
potassium [2-(4-chlorophenoxy)propanoyloxy-phenylmethyl]-hydroxyphosphinate
CID 141174626
sodium 1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxypentyl-hydroxyphosphinate
CID 141174653
1-(4-chlorophenoxy)propylphosphonic acid
CID 67896199
1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxybutylphosphonic acid
CID 141174613
2-(4-chlorophenoxy)propanoate
CID 4556388
[4-[2-(4-chlorophenoxy)propanoyloxymethyl]phenyl]methyl 2-(4-chlorophenoxy)propanoate
CID 23737520
ethyl 2-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenoxy]propanoate
CID 5379092
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate
CID 8868039
methyl 2-[4-(4-chloroanilino)phenoxy]propanoate
CID 13083957
(2S)-2-(4-chlorophenoxy)-N-(2-methoxyethoxy)propanamide
CID 164935442
2-(4-chlorophenoxy)-N-[2-(propanoylamino)ethyl]propanamide
CID 108541480

Frequently Asked Questions

What is the IUPAC name of lithium 1-[2-(4-chlorophenoxy)propanoyloxy]propyl-hydroxyphosphinate?
The IUPAC name of lithium 1-[2-(4-chlorophenoxy)propanoyloxy]propyl-hydroxyphosphinate (CID 141174638) is lithium 1-[2-(4-chlorophenoxy)propanoyloxy]propyl-hydroxyphosphinate.
What is the SMILES notation for lithium 1-[2-(4-chlorophenoxy)propanoyloxy]propyl-hydroxyphosphinate?
The canonical SMILES for lithium 1-[2-(4-chlorophenoxy)propanoyloxy]propyl-hydroxyphosphinate is CCC(OC(=O)C(C)Oc1ccc(Cl)cc1)P(=O)([O-])O.[Li+].
What is the InChIKey of lithium 1-[2-(4-chlorophenoxy)propanoyloxy]propyl-hydroxyphosphinate?
The InChIKey is JOJYPRDQMAVTCY-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16ClO6P.Li/c1-3-11(20(15,16)17)19-12(14)8(2)18-10-6-4-9(13)5-7-10;/h4-8,11H,3H2,1-2H3,(H2,15,16,17);/q;+1/p-1.
What are the key properties of lithium 1-[2-(4-chlorophenoxy)propanoyloxy]propyl-hydroxyphosphinate?
lithium 1-[2-(4-chlorophenoxy)propanoyloxy]propyl-hydroxyphosphinate has a molecular weight of 328.61 g/mol, XLogP of -1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1-[2-(4-chlorophenoxy)propanoyloxy]propyl-hydroxyphosphinate is sourced from PubChem (CID 141174638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).