disodium;benzoate

C7H4Na2O2 — CID 159580825

IUPACdisodium;benzoate
SMILESO=C([O-])c1cc[c-]cc1.[Na+].[Na+]
InChIInChI=1S/C7H5O2.2Na/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);;/q-1;2*+1/p-1
InChIKeyBLMODQPHBHCWFR-UHFFFAOYSA-M
MW166.09 g/mol
LogP-6.14
Rot. Bonds1

About disodium;benzoate

disodium;benzoate (PubChem CID 159580825) has the molecular formula C7H4Na2O2 and a molecular weight of 166.09 g/mol. Its IUPAC name is disodium;benzoate.

Molecular Properties

Compound Namedisodium;benzoate
PubChem CID159580825
Molecular FormulaC7H4Na2O2
Molecular Weight166.09 g/mol
Exact Mass166.00
IUPAC Namedisodium;benzoate
SMILESO=C([O-])c1cc[c-]cc1.[Na+].[Na+]
InChIInChI=1S/C7H5O2.2Na/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);;/q-1;2*+1/p-1
InChIKeyBLMODQPHBHCWFR-UHFFFAOYSA-M
XLogP-6.14
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.09
LogP ≤ 5-6.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 disodium;benzoate?
The IUPAC name of disodium;benzoate (CID 159580825) is disodium;benzoate.
What is the SMILES notation for disodium;benzoate?
The canonical SMILES for disodium;benzoate is O=C([O-])c1cc[c-]cc1.[Na+].[Na+].
What is the InChIKey of disodium;benzoate?
The InChIKey is BLMODQPHBHCWFR-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5O2.2Na/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);;/q-1;2*+1/p-1.
What are the key properties of disodium;benzoate?
disodium;benzoate has a molecular weight of 166.09 g/mol, XLogP of -6.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;benzoate is sourced from PubChem (CID 159580825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).