sodium 2,4-dicarboxyphenolate

C8H5NaO5 — CID 159837316

IUPACsodium 2,4-dicarboxyphenolate
SMILESO=C(O)c1ccc([O-])c(C(=O)O)c1.[Na+]
InChIInChI=1S/C8H6O5.Na/c9-6-2-1-4(7(10)11)3-5(6)8(12)13;/h1-3,9H,(H,10,11)(H,12,13);/q;+1/p-1
InChIKeyNOGAEVOSXWRFFA-UHFFFAOYSA-M
MW204.11 g/mol
LogP-2.84
Rot. Bonds2

About sodium 2,4-dicarboxyphenolate

sodium 2,4-dicarboxyphenolate (PubChem CID 159837316) has the molecular formula C8H5NaO5 and a molecular weight of 204.11 g/mol. Its IUPAC name is sodium 2,4-dicarboxyphenolate.

Molecular Properties

Compound Namesodium 2,4-dicarboxyphenolate
PubChem CID159837316
Molecular FormulaC8H5NaO5
Molecular Weight204.11 g/mol
Exact Mass204.00
IUPAC Namesodium 2,4-dicarboxyphenolate
SMILESO=C(O)c1ccc([O-])c(C(=O)O)c1.[Na+]
InChIInChI=1S/C8H6O5.Na/c9-6-2-1-4(7(10)11)3-5(6)8(12)13;/h1-3,9H,(H,10,11)(H,12,13);/q;+1/p-1
InChIKeyNOGAEVOSXWRFFA-UHFFFAOYSA-M
XLogP-2.84
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.11
LogP ≤ 5-2.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

sodium 2-carboxy-4-(2-nitroacetyl)phenolate
CID 141122087
4-carboxy-2-formylphenolate
CID 54710110
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
azanium 2-carboxy-4-hydroxyphenolate
CID 54715378
calcium bis(4-carboxy-2-hydroxyphenolate)
CID 68865132
4-hydroxybenzene-1,3-dicarboxylic acid
CID 161113247
bismuth tris(2-carboxy-4-chlorophenolate)
CID 54734267
3,5-dicarboxybenzene-1,2-diolate
CID 54746222
2-carboxy-4-(trifluoromethoxy)phenolate
CID 54711457
5-carboxy-2-iodophenolate
CID 54694279
4-[2-(2,4-dicarboxyphenyl)ethenyl]benzene-1,3-dicarboxylic acid
CID 141181018
benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)
CID 19102454

Frequently Asked Questions

What is the IUPAC name of sodium 2,4-dicarboxyphenolate?
The IUPAC name of sodium 2,4-dicarboxyphenolate (CID 159837316) is sodium 2,4-dicarboxyphenolate.
What is the SMILES notation for sodium 2,4-dicarboxyphenolate?
The canonical SMILES for sodium 2,4-dicarboxyphenolate is O=C(O)c1ccc([O-])c(C(=O)O)c1.[Na+].
What is the InChIKey of sodium 2,4-dicarboxyphenolate?
The InChIKey is NOGAEVOSXWRFFA-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6O5.Na/c9-6-2-1-4(7(10)11)3-5(6)8(12)13;/h1-3,9H,(H,10,11)(H,12,13);/q;+1/p-1.
What are the key properties of sodium 2,4-dicarboxyphenolate?
sodium 2,4-dicarboxyphenolate has a molecular weight of 204.11 g/mol, XLogP of -2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,4-dicarboxyphenolate is sourced from PubChem (CID 159837316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).