sodium 2,3-dicarboxybenzoate

C9H5NaO6 — CID 166682302

IUPACsodium 2,3-dicarboxybenzoate
SMILESO=C([O-])c1cccc(C(=O)O)c1C(=O)O.[Na+]
InChIInChI=1S/C9H6O6.Na/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15;/h1-3H,(H,10,11)(H,12,13)(H,14,15);/q;+1/p-1
InChIKeyOYDAMLHGFLCHMN-UHFFFAOYSA-M
MW232.12 g/mol
LogP-3.55
Rot. Bonds3

About sodium 2,3-dicarboxybenzoate

sodium 2,3-dicarboxybenzoate (PubChem CID 166682302) has the molecular formula C9H5NaO6 and a molecular weight of 232.12 g/mol. Its IUPAC name is sodium 2,3-dicarboxybenzoate.

Molecular Properties

Compound Namesodium 2,3-dicarboxybenzoate
PubChem CID166682302
Molecular FormulaC9H5NaO6
Molecular Weight232.12 g/mol
Exact Mass232.00
IUPAC Namesodium 2,3-dicarboxybenzoate
SMILESO=C([O-])c1cccc(C(=O)O)c1C(=O)O.[Na+]
InChIInChI=1S/C9H6O6.Na/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15;/h1-3H,(H,10,11)(H,12,13)(H,14,15);/q;+1/p-1
InChIKeyOYDAMLHGFLCHMN-UHFFFAOYSA-M
XLogP-3.55
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.12
LogP ≤ 5-3.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 2,3-dicarboxybenzoate?
The IUPAC name of sodium 2,3-dicarboxybenzoate (CID 166682302) is sodium 2,3-dicarboxybenzoate.
What is the SMILES notation for sodium 2,3-dicarboxybenzoate?
The canonical SMILES for sodium 2,3-dicarboxybenzoate is O=C([O-])c1cccc(C(=O)O)c1C(=O)O.[Na+].
What is the InChIKey of sodium 2,3-dicarboxybenzoate?
The InChIKey is OYDAMLHGFLCHMN-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6O6.Na/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15;/h1-3H,(H,10,11)(H,12,13)(H,14,15);/q;+1/p-1.
What are the key properties of sodium 2,3-dicarboxybenzoate?
sodium 2,3-dicarboxybenzoate has a molecular weight of 232.12 g/mol, XLogP of -3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3-dicarboxybenzoate is sourced from PubChem (CID 166682302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).