sodium 4-methoxybenzoate

C8H7NaO3 — CID 23663627

IUPACsodium 4-methoxybenzoate
SMILESCOc1ccc(C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C8H8O3.Na/c1-11-7-4-2-6(3-5-7)8(9)10;/h2-5H,1H3,(H,9,10);/q;+1/p-1
InChIKeyAETSDHMVQHOYPB-UHFFFAOYSA-M
MW174.13 g/mol
LogP-2.94
Rot. Bonds2

About sodium 4-methoxybenzoate

sodium 4-methoxybenzoate (PubChem CID 23663627) has the molecular formula C8H7NaO3 and a molecular weight of 174.13 g/mol. Its IUPAC name is sodium 4-methoxybenzoate.

Molecular Properties

Compound Namesodium 4-methoxybenzoate
PubChem CID23663627
Molecular FormulaC8H7NaO3
Molecular Weight174.13 g/mol
Exact Mass174.03
IUPAC Namesodium 4-methoxybenzoate
SMILESCOc1ccc(C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C8H8O3.Na/c1-11-7-4-2-6(3-5-7)8(9)10;/h2-5H,1H3,(H,9,10);/q;+1/p-1
InChIKeyAETSDHMVQHOYPB-UHFFFAOYSA-M
XLogP-2.94
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.13
LogP ≤ 5-2.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 4-methoxybenzoate?
The IUPAC name of sodium 4-methoxybenzoate (CID 23663627) is sodium 4-methoxybenzoate.
What is the SMILES notation for sodium 4-methoxybenzoate?
The canonical SMILES for sodium 4-methoxybenzoate is COc1ccc(C(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-methoxybenzoate?
The InChIKey is AETSDHMVQHOYPB-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O3.Na/c1-11-7-4-2-6(3-5-7)8(9)10;/h2-5H,1H3,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 4-methoxybenzoate?
sodium 4-methoxybenzoate has a molecular weight of 174.13 g/mol, XLogP of -2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-methoxybenzoate is sourced from PubChem (CID 23663627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).