disodium bis(2-(4-chlorophenoxy)acetate)

C16H12Cl2Na2O6 — CID 141454820

IUPACdisodium bis(2-(4-chlorophenoxy)acetate)
SMILESO=C([O-])COc1ccc(Cl)cc1.O=C([O-])COc1ccc(Cl)cc1.[Na+].[Na+]
InChIInChI=1S/2C8H7ClO3.2Na/c2*9-6-1-3-7(4-2-6)12-5-8(10)11;;/h2*1-4H,5H2,(H,10,11);;/q;;2*+1/p-2
InChIKeyGDSIALQFSJSDNM-UHFFFAOYSA-L
MW417.15 g/mol
LogP-5.05
Rot. Bonds6

About disodium bis(2-(4-chlorophenoxy)acetate)

disodium bis(2-(4-chlorophenoxy)acetate) (PubChem CID 141454820) has the molecular formula C16H12Cl2Na2O6 and a molecular weight of 417.15 g/mol. Its IUPAC name is disodium bis(2-(4-chlorophenoxy)acetate).

Molecular Properties

Compound Namedisodium bis(2-(4-chlorophenoxy)acetate)
PubChem CID141454820
Molecular FormulaC16H12Cl2Na2O6
Molecular Weight417.15 g/mol
Exact Mass415.98
IUPAC Namedisodium bis(2-(4-chlorophenoxy)acetate)
SMILESO=C([O-])COc1ccc(Cl)cc1.O=C([O-])COc1ccc(Cl)cc1.[Na+].[Na+]
InChIInChI=1S/2C8H7ClO3.2Na/c2*9-6-1-3-7(4-2-6)12-5-8(10)11;;/h2*1-4H,5H2,(H,10,11);;/q;;2*+1/p-2
InChIKeyGDSIALQFSJSDNM-UHFFFAOYSA-L
XLogP-5.05
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.15
LogP ≤ 5-5.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

azanium 2-(4-chlorophenoxy)acetate
CID 142591022
bis(2-(4-chlorophenoxy)acetic acid);zinc
CID 11201418
2-(4-chlorophenoxy)acetyl iodide
CID 134255037
lithium 2-(4-methylphenoxy)acetate
CID 19205665
(4-chlorophenyl) 2-[4-[2-(4-chlorophenoxy)-2-oxoethoxy]phenoxy]acetate
CID 10503577
5-(4-chlorophenoxy)pentanoate
CID 7037411
sodium 2-[4-(2-chlorobenzoyl)phenoxy]acetate
CID 178200902
2-(4-chlorophenoxy)-N-oxoacetamide
CID 123460876
2-(4-chlorophenoxy)-N-hydroxyacetamide
CID 11183280
disodium bis(2-(2,4-dichlorophenoxy)acetate)
CID 66727836
lithium 2-(3-chlorophenoxy)acetate
CID 19205694
N'-(2-chloroacetyl)-2-(4-chlorophenoxy)acetohydrazide
CID 2468236

Frequently Asked Questions

What is the IUPAC name of disodium bis(2-(4-chlorophenoxy)acetate)?
The IUPAC name of disodium bis(2-(4-chlorophenoxy)acetate) (CID 141454820) is disodium bis(2-(4-chlorophenoxy)acetate).
What is the SMILES notation for disodium bis(2-(4-chlorophenoxy)acetate)?
The canonical SMILES for disodium bis(2-(4-chlorophenoxy)acetate) is O=C([O-])COc1ccc(Cl)cc1.O=C([O-])COc1ccc(Cl)cc1.[Na+].[Na+].
What is the InChIKey of disodium bis(2-(4-chlorophenoxy)acetate)?
The InChIKey is GDSIALQFSJSDNM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H7ClO3.2Na/c2*9-6-1-3-7(4-2-6)12-5-8(10)11;;/h2*1-4H,5H2,(H,10,11);;/q;;2*+1/p-2.
What are the key properties of disodium bis(2-(4-chlorophenoxy)acetate)?
disodium bis(2-(4-chlorophenoxy)acetate) has a molecular weight of 417.15 g/mol, XLogP of -5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium bis(2-(4-chlorophenoxy)acetate) is sourced from PubChem (CID 141454820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).