sodium 2,4,5-tricarboxybenzoate

C10H5NaO8 — CID 100958061

IUPACsodium 2,4,5-tricarboxybenzoate
SMILESO=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.[Na+]
InChIInChI=1S/C10H6O8.Na/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);/q;+1/p-1
InChIKeySDEBIXIOBSCMLA-UHFFFAOYSA-M
MW276.13 g/mol
LogP-3.85
Rot. Bonds4

About sodium 2,4,5-tricarboxybenzoate

sodium 2,4,5-tricarboxybenzoate (PubChem CID 100958061) has the molecular formula C10H5NaO8 and a molecular weight of 276.13 g/mol. Its IUPAC name is sodium 2,4,5-tricarboxybenzoate.

Molecular Properties

Compound Namesodium 2,4,5-tricarboxybenzoate
PubChem CID100958061
Molecular FormulaC10H5NaO8
Molecular Weight276.13 g/mol
Exact Mass275.99
IUPAC Namesodium 2,4,5-tricarboxybenzoate
SMILESO=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.[Na+]
InChIInChI=1S/C10H6O8.Na/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);/q;+1/p-1
InChIKeySDEBIXIOBSCMLA-UHFFFAOYSA-M
XLogP-3.85
TPSA152.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 5-3.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

bis(4,5-dicarboxyphthalate);zinc;tetrahydroxide
CID 5246120
pentasodium;benzene-1,2,4,5-tetracarboxylate;pentakis(benzene-1,2,4,5-tetracarboxylic acid);benzoate
CID 173357348
disodium;4-carboxybenzene-1,3-dicarboxylate
CID 70295725
tetraazanium;benzene-1,2,4,5-tetracarboxylate;dihydrate
CID 139073121
sodium 2-carboxy-5-sulfobenzoate
CID 23686671
benzene-1,2,4,5-tetracarboxylic acid;lanthanum
CID 157172767
sodium 2-carboxy-4-chloro-5-methylbenzoate
CID 169225016
benzene-1,2,4,5-tetracarboxylic acid;ethene
CID 69404870
potassium;benzene-1,2,4,5-tetracarboxylic acid;hydride
CID 174674645
2-carboxybenzoate;rubidium(1+)
CID 23665340
2-carboxybenzoate;thallium(1+)
CID 101403196
lithium 2-carboxybenzoate
CID 67386197

Frequently Asked Questions

What is the IUPAC name of sodium 2,4,5-tricarboxybenzoate?
The IUPAC name of sodium 2,4,5-tricarboxybenzoate (CID 100958061) is sodium 2,4,5-tricarboxybenzoate.
What is the SMILES notation for sodium 2,4,5-tricarboxybenzoate?
The canonical SMILES for sodium 2,4,5-tricarboxybenzoate is O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.[Na+].
What is the InChIKey of sodium 2,4,5-tricarboxybenzoate?
The InChIKey is SDEBIXIOBSCMLA-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H6O8.Na/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);/q;+1/p-1.
What are the key properties of sodium 2,4,5-tricarboxybenzoate?
sodium 2,4,5-tricarboxybenzoate has a molecular weight of 276.13 g/mol, XLogP of -3.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,4,5-tricarboxybenzoate is sourced from PubChem (CID 100958061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).