sodium 3-carboxybenzoate

C8H5NaO4 — CID 23668865

IUPACsodium 3-carboxybenzoate
SMILESO=C([O-])c1cccc(C(=O)O)c1.[Na+]
InChIInChI=1S/C8H6O4.Na/c9-7(10)5-2-1-3-6(4-5)8(11)12;/h1-4H,(H,9,10)(H,11,12);/q;+1/p-1
InChIKeyGJTNGKDEAATFNA-UHFFFAOYSA-M
MW188.11 g/mol
LogP-3.25
Rot. Bonds2

About sodium 3-carboxybenzoate

sodium 3-carboxybenzoate (PubChem CID 23668865) has the molecular formula C8H5NaO4 and a molecular weight of 188.11 g/mol. Its IUPAC name is sodium 3-carboxybenzoate.

Molecular Properties

Compound Namesodium 3-carboxybenzoate
PubChem CID23668865
Molecular FormulaC8H5NaO4
Molecular Weight188.11 g/mol
Exact Mass188.01
IUPAC Namesodium 3-carboxybenzoate
SMILESO=C([O-])c1cccc(C(=O)O)c1.[Na+]
InChIInChI=1S/C8H6O4.Na/c9-7(10)5-2-1-3-6(4-5)8(11)12;/h1-4H,(H,9,10)(H,11,12);/q;+1/p-1
InChIKeyGJTNGKDEAATFNA-UHFFFAOYSA-M
XLogP-3.25
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.11
LogP ≤ 5-3.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

calcium;3-carboxybenzoate;hydroxide
CID 140685957
bis(benzene-1,3-dicarboxylate);ruthenium(4+)
CID 88500443
benzene-1,3-dicarboxylate;lead(2+)
CID 56842371
sodium;benzene-1,3-dicarboxylic acid;hydrogen sulfite
CID 23682481
potassium;3-carboxybenzoate;triphenylphosphanium;hydroxide
CID 159149047
CID 139146863
CID 139146863
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
benzene-1,3-dicarboxylic acid;bis(oxovanadium)
CID 175058982
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793

Frequently Asked Questions

What is the IUPAC name of sodium 3-carboxybenzoate?
The IUPAC name of sodium 3-carboxybenzoate (CID 23668865) is sodium 3-carboxybenzoate.
What is the SMILES notation for sodium 3-carboxybenzoate?
The canonical SMILES for sodium 3-carboxybenzoate is O=C([O-])c1cccc(C(=O)O)c1.[Na+].
What is the InChIKey of sodium 3-carboxybenzoate?
The InChIKey is GJTNGKDEAATFNA-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6O4.Na/c9-7(10)5-2-1-3-6(4-5)8(11)12;/h1-4H,(H,9,10)(H,11,12);/q;+1/p-1.
What are the key properties of sodium 3-carboxybenzoate?
sodium 3-carboxybenzoate has a molecular weight of 188.11 g/mol, XLogP of -3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-carboxybenzoate is sourced from PubChem (CID 23668865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).