sodium 4-methoxycarbonylphenolate

C8H7NaO3 — CID 23663626

IUPACsodium 4-methoxycarbonylphenolate
SMILESCOC(=O)c1ccc([O-])cc1.[Na+]
InChIInChI=1S/C8H8O3.Na/c1-11-8(10)6-2-4-7(9)5-3-6;/h2-5,9H,1H3;/q;+1/p-1
InChIKeyPESXGULMKCKJCC-UHFFFAOYSA-M
MW174.13 g/mol
LogP-2.45
Rot. Bonds1

About sodium 4-methoxycarbonylphenolate

sodium 4-methoxycarbonylphenolate (PubChem CID 23663626) has the molecular formula C8H7NaO3 and a molecular weight of 174.13 g/mol. Its IUPAC name is sodium 4-methoxycarbonylphenolate.

Molecular Properties

Compound Namesodium 4-methoxycarbonylphenolate
PubChem CID23663626
Molecular FormulaC8H7NaO3
Molecular Weight174.13 g/mol
Exact Mass174.03
IUPAC Namesodium 4-methoxycarbonylphenolate
SMILESCOC(=O)c1ccc([O-])cc1.[Na+]
InChIInChI=1S/C8H8O3.Na/c1-11-8(10)6-2-4-7(9)5-3-6;/h2-5,9H,1H3;/q;+1/p-1
InChIKeyPESXGULMKCKJCC-UHFFFAOYSA-M
XLogP-2.45
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.13
LogP ≤ 5-2.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 4-methoxycarbonylphenolate?
The IUPAC name of sodium 4-methoxycarbonylphenolate (CID 23663626) is sodium 4-methoxycarbonylphenolate.
What is the SMILES notation for sodium 4-methoxycarbonylphenolate?
The canonical SMILES for sodium 4-methoxycarbonylphenolate is COC(=O)c1ccc([O-])cc1.[Na+].
What is the InChIKey of sodium 4-methoxycarbonylphenolate?
The InChIKey is PESXGULMKCKJCC-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O3.Na/c1-11-8(10)6-2-4-7(9)5-3-6;/h2-5,9H,1H3;/q;+1/p-1.
What are the key properties of sodium 4-methoxycarbonylphenolate?
sodium 4-methoxycarbonylphenolate has a molecular weight of 174.13 g/mol, XLogP of -2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-methoxycarbonylphenolate is sourced from PubChem (CID 23663626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).