1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxybutylphosphonic acid

C12H15Cl2O6P — CID 141174613

IUPAC1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxybutylphosphonic acid
SMILESCCCC(OC(=O)C(Cl)Oc1ccc(Cl)cc1)P(=O)(O)O
InChIInChI=1S/C12H15Cl2O6P/c1-2-3-10(21(16,17)18)20-12(15)11(14)19-9-6-4-8(13)5-7-9/h4-7,10-11H,2-3H2,1H3,(H2,16,17,18)
InChIKeyFHNIITIDHPWFLP-UHFFFAOYSA-N
MW357.13 g/mol
LogP3.13
Rot. Bonds7

About 1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxybutylphosphonic acid

1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxybutylphosphonic acid (PubChem CID 141174613) has the molecular formula C12H15Cl2O6P and a molecular weight of 357.13 g/mol. Its IUPAC name is 1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxybutylphosphonic acid.

Molecular Properties

Compound Name1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxybutylphosphonic acid
PubChem CID141174613
Molecular FormulaC12H15Cl2O6P
Molecular Weight357.13 g/mol
Exact Mass356.00
IUPAC Name1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxybutylphosphonic acid
SMILESCCCC(OC(=O)C(Cl)Oc1ccc(Cl)cc1)P(=O)(O)O
InChIInChI=1S/C12H15Cl2O6P/c1-2-3-10(21(16,17)18)20-12(15)11(14)19-9-6-4-8(13)5-7-9/h4-7,10-11H,2-3H2,1H3,(H2,16,17,18)
InChIKeyFHNIITIDHPWFLP-UHFFFAOYSA-N
XLogP3.13
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.13
LogP ≤ 53.13
H-Bond Donors ≤ 52
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

1-[2-(4-chlorophenoxy)propanoyloxy]butylphosphonic acid
CID 141174625
sodium 1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxypentyl-hydroxyphosphinate
CID 141174653
1-(2-chloro-2-phenoxyacetyl)oxypentylphosphonic acid
CID 141174641
1-(4-chlorophenoxy)propylphosphonic acid
CID 67896199
lithium 1-[2-(4-chlorophenoxy)propanoyloxy]propyl-hydroxyphosphinate
CID 141174638
[(E)-1-diethoxyphosphorylprop-1-enyl] 2-chloro-2-(4-chlorophenoxy)acetate
CID 141115930
methyl 2-(4-chlorophenoxy)pentanoate
CID 15744144
bis(tert-butylazanium);1-phosphonatopentyl 2-chloro-2-phenoxyacetate
CID 141174640
1-(4-chlorophenoxy)butan-1-ol
CID 23332143
1-chloro-4-heptan-4-yloxybenzene
CID 142490419
1-chloro-1-(4-chlorophenoxy)-3-methylbutan-2-one
CID 551336
ethyl (2S,3R)-2-(4-chlorophenoxy)-3-hydroxybutanoate
CID 11436840

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxybutylphosphonic acid?
The IUPAC name of 1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxybutylphosphonic acid (CID 141174613) is 1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxybutylphosphonic acid.
What is the SMILES notation for 1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxybutylphosphonic acid?
The canonical SMILES for 1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxybutylphosphonic acid is CCCC(OC(=O)C(Cl)Oc1ccc(Cl)cc1)P(=O)(O)O.
What is the InChIKey of 1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxybutylphosphonic acid?
The InChIKey is FHNIITIDHPWFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2O6P/c1-2-3-10(21(16,17)18)20-12(15)11(14)19-9-6-4-8(13)5-7-9/h4-7,10-11H,2-3H2,1H3,(H2,16,17,18).
What are the key properties of 1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxybutylphosphonic acid?
1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxybutylphosphonic acid has a molecular weight of 357.13 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxybutylphosphonic acid is sourced from PubChem (CID 141174613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).