sodium 4-ethoxycarbonylphenolate

C9H9NaO3 — CID 23681179

IUPACsodium 4-ethoxycarbonylphenolate
SMILESCCOC(=O)c1ccc([O-])cc1.[Na+]
InChIInChI=1S/C9H10O3.Na/c1-2-12-9(11)7-3-5-8(10)6-4-7;/h3-6,10H,2H2,1H3;/q;+1/p-1
InChIKeyQYNMSPKSYXPZHG-UHFFFAOYSA-M
MW188.16 g/mol
LogP-2.06
Rot. Bonds2

About sodium 4-ethoxycarbonylphenolate

sodium 4-ethoxycarbonylphenolate (PubChem CID 23681179) has the molecular formula C9H9NaO3 and a molecular weight of 188.16 g/mol. Its IUPAC name is sodium 4-ethoxycarbonylphenolate.

Molecular Properties

Compound Namesodium 4-ethoxycarbonylphenolate
PubChem CID23681179
Molecular FormulaC9H9NaO3
Molecular Weight188.16 g/mol
Exact Mass188.04
IUPAC Namesodium 4-ethoxycarbonylphenolate
SMILESCCOC(=O)c1ccc([O-])cc1.[Na+]
InChIInChI=1S/C9H10O3.Na/c1-2-12-9(11)7-3-5-8(10)6-4-7;/h3-6,10H,2H2,1H3;/q;+1/p-1
InChIKeyQYNMSPKSYXPZHG-UHFFFAOYSA-M
XLogP-2.06
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.16
LogP ≤ 5-2.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 4-ethoxycarbonylphenolate?
The IUPAC name of sodium 4-ethoxycarbonylphenolate (CID 23681179) is sodium 4-ethoxycarbonylphenolate.
What is the SMILES notation for sodium 4-ethoxycarbonylphenolate?
The canonical SMILES for sodium 4-ethoxycarbonylphenolate is CCOC(=O)c1ccc([O-])cc1.[Na+].
What is the InChIKey of sodium 4-ethoxycarbonylphenolate?
The InChIKey is QYNMSPKSYXPZHG-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10O3.Na/c1-2-12-9(11)7-3-5-8(10)6-4-7;/h3-6,10H,2H2,1H3;/q;+1/p-1.
What are the key properties of sodium 4-ethoxycarbonylphenolate?
sodium 4-ethoxycarbonylphenolate has a molecular weight of 188.16 g/mol, XLogP of -2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-ethoxycarbonylphenolate is sourced from PubChem (CID 23681179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).