lithium 1-[2-(2,4-dichlorophenoxy)acetyl]oxypropyl-hydroxyphosphinate

C11H12Cl2LiO6P — CID 72697263

IUPAClithium 1-[2-(2,4-dichlorophenoxy)acetyl]oxypropyl-hydroxyphosphinate
SMILESCCC(OC(=O)COc1ccc(Cl)cc1Cl)P(=O)([O-])O.[Li+]
InChIInChI=1S/C11H13Cl2O6P.Li/c1-2-11(20(15,16)17)19-10(14)6-18-9-4-3-7(12)5-8(9)13;/h3-5,11H,2,6H2,1H3,(H2,15,16,17);/q;+1/p-1
InChIKeyQAKLWIJMZGKWMU-UHFFFAOYSA-M
MW349.03 g/mol
LogP-0.80
Rot. Bonds6

About lithium 1-[2-(2,4-dichlorophenoxy)acetyl]oxypropyl-hydroxyphosphinate

lithium 1-[2-(2,4-dichlorophenoxy)acetyl]oxypropyl-hydroxyphosphinate (PubChem CID 72697263) has the molecular formula C11H12Cl2LiO6P and a molecular weight of 349.03 g/mol. Its IUPAC name is lithium 1-[2-(2,4-dichlorophenoxy)acetyl]oxypropyl-hydroxyphosphinate.

Molecular Properties

Compound Namelithium 1-[2-(2,4-dichlorophenoxy)acetyl]oxypropyl-hydroxyphosphinate
PubChem CID72697263
Molecular FormulaC11H12Cl2LiO6P
Molecular Weight349.03 g/mol
Exact Mass347.99
IUPAC Namelithium 1-[2-(2,4-dichlorophenoxy)acetyl]oxypropyl-hydroxyphosphinate
SMILESCCC(OC(=O)COc1ccc(Cl)cc1Cl)P(=O)([O-])O.[Li+]
InChIInChI=1S/C11H13Cl2O6P.Li/c1-2-11(20(15,16)17)19-10(14)6-18-9-4-3-7(12)5-8(9)13;/h3-5,11H,2,6H2,1H3,(H2,15,16,17);/q;+1/p-1
InChIKeyQAKLWIJMZGKWMU-UHFFFAOYSA-M
XLogP-0.80
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.03
LogP ≤ 5-0.80
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-(2,4-dichlorophenoxy)acetyl]oxyethyl-methoxyphosphinic acid
CID 11361012
azane;propan-2-yl 2-(2,4-dichlorophenoxy)acetate
CID 175420675
sodium [(4-chlorophenyl)-[2-(2,4-dichlorophenoxy)acetyl]oxymethyl]-methoxyphosphinate
CID 23676466
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
1-aminopropan-2-yl 2-(2,4-dichlorophenoxy)acetate
CID 16656830
[(2S)-pent-3-yn-2-yl] 2-(2,4-dichlorophenoxy)acetate
CID 98005192
2-(2,4-dichlorophenoxy)-N-[(3S)-3-hydroxypentyl]acetamide
CID 97096056
sodium [2-(2,4-dichlorophenoxy)acetyl]oxymethyl-methoxyphosphinate
CID 23664115
[[2-(2,4-dichlorophenoxy)acetyl]oxy-(4-methoxyphenyl)methyl]-methoxyphosphinic acid
CID 11408071
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 2621932
1-[2-(4-chloro-2-methylphenoxy)acetyl]oxypentylphosphonic acid
CID 71724179
[[2-(2,4-dichlorophenoxy)acetyl]oxy-(4-fluorophenyl)methyl]-methoxyphosphinic acid
CID 11327839

Frequently Asked Questions

What is the IUPAC name of lithium 1-[2-(2,4-dichlorophenoxy)acetyl]oxypropyl-hydroxyphosphinate?
The IUPAC name of lithium 1-[2-(2,4-dichlorophenoxy)acetyl]oxypropyl-hydroxyphosphinate (CID 72697263) is lithium 1-[2-(2,4-dichlorophenoxy)acetyl]oxypropyl-hydroxyphosphinate.
What is the SMILES notation for lithium 1-[2-(2,4-dichlorophenoxy)acetyl]oxypropyl-hydroxyphosphinate?
The canonical SMILES for lithium 1-[2-(2,4-dichlorophenoxy)acetyl]oxypropyl-hydroxyphosphinate is CCC(OC(=O)COc1ccc(Cl)cc1Cl)P(=O)([O-])O.[Li+].
What is the InChIKey of lithium 1-[2-(2,4-dichlorophenoxy)acetyl]oxypropyl-hydroxyphosphinate?
The InChIKey is QAKLWIJMZGKWMU-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13Cl2O6P.Li/c1-2-11(20(15,16)17)19-10(14)6-18-9-4-3-7(12)5-8(9)13;/h3-5,11H,2,6H2,1H3,(H2,15,16,17);/q;+1/p-1.
What are the key properties of lithium 1-[2-(2,4-dichlorophenoxy)acetyl]oxypropyl-hydroxyphosphinate?
lithium 1-[2-(2,4-dichlorophenoxy)acetyl]oxypropyl-hydroxyphosphinate has a molecular weight of 349.03 g/mol, XLogP of -0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1-[2-(2,4-dichlorophenoxy)acetyl]oxypropyl-hydroxyphosphinate is sourced from PubChem (CID 72697263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).