sodium 2-phenoxyacetate

C8H7NaO3 — CID 23687423

IUPACsodium 2-phenoxyacetate
SMILESO=C([O-])COc1ccccc1.[Na+]
InChIInChI=1S/C8H8O3.Na/c9-8(10)6-11-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10);/q;+1/p-1
InChIKeyWPTJBFNYRRZIDZ-UHFFFAOYSA-M
MW174.13 g/mol
LogP-3.18
Rot. Bonds3

About sodium 2-phenoxyacetate

sodium 2-phenoxyacetate (PubChem CID 23687423) has the molecular formula C8H7NaO3 and a molecular weight of 174.13 g/mol. Its IUPAC name is sodium 2-phenoxyacetate.

Molecular Properties

Compound Namesodium 2-phenoxyacetate
PubChem CID23687423
Molecular FormulaC8H7NaO3
Molecular Weight174.13 g/mol
Exact Mass174.03
IUPAC Namesodium 2-phenoxyacetate
SMILESO=C([O-])COc1ccccc1.[Na+]
InChIInChI=1S/C8H8O3.Na/c9-8(10)6-11-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10);/q;+1/p-1
InChIKeyWPTJBFNYRRZIDZ-UHFFFAOYSA-M
XLogP-3.18
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.13
LogP ≤ 5-3.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 2-phenoxyacetate?
The IUPAC name of sodium 2-phenoxyacetate (CID 23687423) is sodium 2-phenoxyacetate.
What is the SMILES notation for sodium 2-phenoxyacetate?
The canonical SMILES for sodium 2-phenoxyacetate is O=C([O-])COc1ccccc1.[Na+].
What is the InChIKey of sodium 2-phenoxyacetate?
The InChIKey is WPTJBFNYRRZIDZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O3.Na/c9-8(10)6-11-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 2-phenoxyacetate?
sodium 2-phenoxyacetate has a molecular weight of 174.13 g/mol, XLogP of -3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-phenoxyacetate is sourced from PubChem (CID 23687423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).