sodium 2-chloro-2-(4-chlorophenoxy)acetate

C8H5Cl2NaO3 — CID 53400621

IUPACsodium 2-chloro-2-(4-chlorophenoxy)acetate
SMILESO=C([O-])C(Cl)Oc1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C8H6Cl2O3.Na/c9-5-1-3-6(4-2-5)13-7(10)8(11)12;/h1-4,7H,(H,11,12);/q;+1/p-1
InChIKeyIKNCOTNLXOHUAA-UHFFFAOYSA-M
MW243.02 g/mol
LogP-1.96
Rot. Bonds3

About sodium 2-chloro-2-(4-chlorophenoxy)acetate

sodium 2-chloro-2-(4-chlorophenoxy)acetate (PubChem CID 53400621) has the molecular formula C8H5Cl2NaO3 and a molecular weight of 243.02 g/mol. Its IUPAC name is sodium 2-chloro-2-(4-chlorophenoxy)acetate.

Molecular Properties

Compound Namesodium 2-chloro-2-(4-chlorophenoxy)acetate
PubChem CID53400621
Molecular FormulaC8H5Cl2NaO3
Molecular Weight243.02 g/mol
Exact Mass241.95
IUPAC Namesodium 2-chloro-2-(4-chlorophenoxy)acetate
SMILESO=C([O-])C(Cl)Oc1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C8H6Cl2O3.Na/c9-5-1-3-6(4-2-5)13-7(10)8(11)12;/h1-4,7H,(H,11,12);/q;+1/p-1
InChIKeyIKNCOTNLXOHUAA-UHFFFAOYSA-M
XLogP-1.96
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.02
LogP ≤ 5-1.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenoxy)propanoate
CID 4556388
1-chloro-1-(4-chlorophenoxy)-3-methylbutan-2-one
CID 551336
disodium bis(2-(4-chlorophenoxy)acetate)
CID 141454820
1-chloro-4-(1-chloroethoxy)benzene
CID 13323363
2-chloro-2-(4-chlorophenoxy)-1-(5-methyl-1,3-dioxan-5-yl)ethanone
CID 13295370
sodium 1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxypentyl-hydroxyphosphinate
CID 141174653
2-chloro-2-[4-(hydroxymethyl)phenoxy]acetic acid
CID 174761695
(2R,3R)-2-(4-chlorophenoxy)-3-hydroxybutanoic acid
CID 131860776
2-(4-chlorophenoxy)-N-[3-[2-(4-chlorophenoxy)propanoylamino]propyl]propanamide
CID 4944309
2,2-bis(4-chlorophenoxy)-1-phenylethanone
CID 54253239
4-(4-chlorophenoxy)pentan-2-one
CID 64698945
1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxybutylphosphonic acid
CID 141174613

Frequently Asked Questions

What is the IUPAC name of sodium 2-chloro-2-(4-chlorophenoxy)acetate?
The IUPAC name of sodium 2-chloro-2-(4-chlorophenoxy)acetate (CID 53400621) is sodium 2-chloro-2-(4-chlorophenoxy)acetate.
What is the SMILES notation for sodium 2-chloro-2-(4-chlorophenoxy)acetate?
The canonical SMILES for sodium 2-chloro-2-(4-chlorophenoxy)acetate is O=C([O-])C(Cl)Oc1ccc(Cl)cc1.[Na+].
What is the InChIKey of sodium 2-chloro-2-(4-chlorophenoxy)acetate?
The InChIKey is IKNCOTNLXOHUAA-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6Cl2O3.Na/c9-5-1-3-6(4-2-5)13-7(10)8(11)12;/h1-4,7H,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 2-chloro-2-(4-chlorophenoxy)acetate?
sodium 2-chloro-2-(4-chlorophenoxy)acetate has a molecular weight of 243.02 g/mol, XLogP of -1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-chloro-2-(4-chlorophenoxy)acetate is sourced from PubChem (CID 53400621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).