sodium 4-chlorobenzoate

C7H4ClNaO2 — CID 23691027

IUPACsodium 4-chlorobenzoate
SMILESO=C([O-])c1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C7H5ClO2.Na/c8-6-3-1-5(2-4-6)7(9)10;/h1-4H,(H,9,10);/q;+1/p-1
InChIKeyGHMWZRWCBLXYBX-UHFFFAOYSA-M
MW178.55 g/mol
LogP-2.29
Rot. Bonds1

About sodium 4-chlorobenzoate

sodium 4-chlorobenzoate (PubChem CID 23691027) has the molecular formula C7H4ClNaO2 and a molecular weight of 178.55 g/mol. Its IUPAC name is sodium 4-chlorobenzoate.

Molecular Properties

Compound Namesodium 4-chlorobenzoate
PubChem CID23691027
Molecular FormulaC7H4ClNaO2
Molecular Weight178.55 g/mol
Exact Mass177.98
IUPAC Namesodium 4-chlorobenzoate
SMILESO=C([O-])c1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C7H5ClO2.Na/c8-6-3-1-5(2-4-6)7(9)10;/h1-4H,(H,9,10);/q;+1/p-1
InChIKeyGHMWZRWCBLXYBX-UHFFFAOYSA-M
XLogP-2.29
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.55
LogP ≤ 5-2.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of sodium 4-chlorobenzoate?
The IUPAC name of sodium 4-chlorobenzoate (CID 23691027) is sodium 4-chlorobenzoate.
What is the SMILES notation for sodium 4-chlorobenzoate?
The canonical SMILES for sodium 4-chlorobenzoate is O=C([O-])c1ccc(Cl)cc1.[Na+].
What is the InChIKey of sodium 4-chlorobenzoate?
The InChIKey is GHMWZRWCBLXYBX-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5ClO2.Na/c8-6-3-1-5(2-4-6)7(9)10;/h1-4H,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 4-chlorobenzoate?
sodium 4-chlorobenzoate has a molecular weight of 178.55 g/mol, XLogP of -2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-chlorobenzoate is sourced from PubChem (CID 23691027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).