sodium benzoic acid

C7H5NaO2 — CID 19041852

IUPACsodium benzoic acid
SMILESO=C(O)c1[c-]cccc1.[Na+]
InChIInChI=1S/C7H5O2.Na/c8-7(9)6-4-2-1-3-5-6;/h1-4H,(H,8,9);/q-1;+1
InChIKeyZKRGKCNINLVGBV-UHFFFAOYSA-N
MW144.10 g/mol
LogP-1.81
Rot. Bonds1

About sodium benzoic acid

sodium benzoic acid (PubChem CID 19041852) has the molecular formula C7H5NaO2 and a molecular weight of 144.10 g/mol. Its IUPAC name is sodium benzoic acid.

Molecular Properties

Compound Namesodium benzoic acid
PubChem CID19041852
Molecular FormulaC7H5NaO2
Molecular Weight144.10 g/mol
Exact Mass144.02
IUPAC Namesodium benzoic acid
SMILESO=C(O)c1[c-]cccc1.[Na+]
InChIInChI=1S/C7H5O2.Na/c8-7(9)6-4-2-1-3-5-6;/h1-4H,(H,8,9);/q-1;+1
InChIKeyZKRGKCNINLVGBV-UHFFFAOYSA-N
XLogP-1.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.10
LogP ≤ 5-1.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium benzoic acid?
The IUPAC name of sodium benzoic acid (CID 19041852) is sodium benzoic acid.
What is the SMILES notation for sodium benzoic acid?
The canonical SMILES for sodium benzoic acid is O=C(O)c1[c-]cccc1.[Na+].
What is the InChIKey of sodium benzoic acid?
The InChIKey is ZKRGKCNINLVGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5O2.Na/c8-7(9)6-4-2-1-3-5-6;/h1-4H,(H,8,9);/q-1;+1.
What are the key properties of sodium benzoic acid?
sodium benzoic acid has a molecular weight of 144.10 g/mol, XLogP of -1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium benzoic acid is sourced from PubChem (CID 19041852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).