sodium 1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxypentyl-hydroxyphosphinate

C13H16Cl2NaO6P — CID 141174653

IUPACsodium 1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxypentyl-hydroxyphosphinate
SMILESCCCCC(OC(=O)C(Cl)Oc1ccc(Cl)cc1)P(=O)([O-])O.[Na+]
InChIInChI=1S/C13H17Cl2O6P.Na/c1-2-3-4-11(22(17,18)19)21-13(16)12(15)20-10-7-5-9(14)6-8-10;/h5-8,11-12H,2-4H2,1H3,(H2,17,18,19);/q;+1/p-1
InChIKeyHTMDYGLUCYGJIM-UHFFFAOYSA-M
MW393.14 g/mol
LogP-0.11
Rot. Bonds8

About sodium 1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxypentyl-hydroxyphosphinate

sodium 1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxypentyl-hydroxyphosphinate (PubChem CID 141174653) has the molecular formula C13H16Cl2NaO6P and a molecular weight of 393.14 g/mol. Its IUPAC name is sodium 1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxypentyl-hydroxyphosphinate.

Molecular Properties

Compound Namesodium 1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxypentyl-hydroxyphosphinate
PubChem CID141174653
Molecular FormulaC13H16Cl2NaO6P
Molecular Weight393.14 g/mol
Exact Mass392.00
IUPAC Namesodium 1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxypentyl-hydroxyphosphinate
SMILESCCCCC(OC(=O)C(Cl)Oc1ccc(Cl)cc1)P(=O)([O-])O.[Na+]
InChIInChI=1S/C13H17Cl2O6P.Na/c1-2-3-4-11(22(17,18)19)21-13(16)12(15)20-10-7-5-9(14)6-8-10;/h5-8,11-12H,2-4H2,1H3,(H2,17,18,19);/q;+1/p-1
InChIKeyHTMDYGLUCYGJIM-UHFFFAOYSA-M
XLogP-0.11
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.14
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-2-(4-chlorophenoxy)acetyl]oxybutylphosphonic acid
CID 141174613
1-(2-chloro-2-phenoxyacetyl)oxypentylphosphonic acid
CID 141174641
bis(tert-butylazanium);1-phosphonatopentyl 2-chloro-2-phenoxyacetate
CID 141174640
lithium 1-[2-(4-chlorophenoxy)propanoyloxy]propyl-hydroxyphosphinate
CID 141174638
1-[2-(4-chlorophenoxy)propanoyloxy]butylphosphonic acid
CID 141174625
sodium 2-chloro-2-(4-chlorophenoxy)acetate
CID 53400621
1-(4-chlorophenoxy)propylphosphonic acid
CID 67896199
[(E)-1-diethoxyphosphorylprop-1-enyl] 2-chloro-2-(4-chlorophenoxy)acetate
CID 141115930
methyl 2-[4-(4-chlorobenzoyl)phenoxy]hexanoate
CID 146594128
methyl 2-(4-chlorophenoxy)pentanoate
CID 15744144
1-chloro-1-(4-chlorophenoxy)-3-methylbutan-2-one
CID 551336
potassium [2-(4-chlorophenoxy)propanoyloxy-phenylmethyl]-hydroxyphosphinate
CID 141174626

Frequently Asked Questions

What is the IUPAC name of sodium 1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxypentyl-hydroxyphosphinate?
The IUPAC name of sodium 1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxypentyl-hydroxyphosphinate (CID 141174653) is sodium 1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxypentyl-hydroxyphosphinate.
What is the SMILES notation for sodium 1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxypentyl-hydroxyphosphinate?
The canonical SMILES for sodium 1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxypentyl-hydroxyphosphinate is CCCCC(OC(=O)C(Cl)Oc1ccc(Cl)cc1)P(=O)([O-])O.[Na+].
What is the InChIKey of sodium 1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxypentyl-hydroxyphosphinate?
The InChIKey is HTMDYGLUCYGJIM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17Cl2O6P.Na/c1-2-3-4-11(22(17,18)19)21-13(16)12(15)20-10-7-5-9(14)6-8-10;/h5-8,11-12H,2-4H2,1H3,(H2,17,18,19);/q;+1/p-1.
What are the key properties of sodium 1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxypentyl-hydroxyphosphinate?
sodium 1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxypentyl-hydroxyphosphinate has a molecular weight of 393.14 g/mol, XLogP of -0.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxypentyl-hydroxyphosphinate is sourced from PubChem (CID 141174653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).