sodium 2,4,5-trihydroxybenzoic acid

C7H6NaO5+ — CID 54609951

IUPACsodium 2,4,5-trihydroxybenzoic acid
SMILESO=C(O)c1cc(O)c(O)cc1O.[Na+]
InChIInChI=1S/C7H6O5.Na/c8-4-2-6(10)5(9)1-3(4)7(11)12;/h1-2,8-10H,(H,11,12);/q;+1
InChIKeyLEALPXVIIOBZJI-UHFFFAOYSA-N
MW193.11 g/mol
LogP-2.49
Rot. Bonds1

About sodium 2,4,5-trihydroxybenzoic acid

sodium 2,4,5-trihydroxybenzoic acid (PubChem CID 54609951) has the molecular formula C7H6NaO5+ and a molecular weight of 193.11 g/mol. Its IUPAC name is sodium 2,4,5-trihydroxybenzoic acid.

Molecular Properties

Compound Namesodium 2,4,5-trihydroxybenzoic acid
PubChem CID54609951
Molecular FormulaC7H6NaO5+
Molecular Weight193.11 g/mol
Exact Mass193.01
IUPAC Namesodium 2,4,5-trihydroxybenzoic acid
SMILESO=C(O)c1cc(O)c(O)cc1O.[Na+]
InChIInChI=1S/C7H6O5.Na/c8-4-2-6(10)5(9)1-3(4)7(11)12;/h1-2,8-10H,(H,11,12);/q;+1
InChIKeyLEALPXVIIOBZJI-UHFFFAOYSA-N
XLogP-2.49
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.11
LogP ≤ 5-2.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

CID 172784976
CID 172784976
2-oxo-2-(2,4,5-trihydroxyphenyl)acetic acid
CID 101304441
4,5-difluoro-2-hydroxybenzoic acid
CID 12040832
2,5-dihydroxy-4-phenylbenzoic acid
CID 154086756
4,5-dihydroxy-2-(hydroxymethyl)benzoic acid
CID 115016614
5-(2-aminoethyl)-2,4-dihydroxybenzoic acid
CID 117286645
dipotassium;disodium;hydride;4-hydroxy-6-methylbenzene-1,3-dicarboxylic acid;hydrobromide;hydroiodide
CID 174428163
CID 69256301
CID 69256301
3-hydroxytriphenylene-2-carboxylic acid
CID 18963666
2,4-dihydroxybenzoic acid
CID 1491
5-(2-carboxy-1,2-dihydroxyethyl)-2,4-dihydroxybenzoic acid
CID 170824492
5-(1-carboxycyclopropyl)-2,4-dihydroxybenzoic acid
CID 117348410

Frequently Asked Questions

What is the IUPAC name of sodium 2,4,5-trihydroxybenzoic acid?
The IUPAC name of sodium 2,4,5-trihydroxybenzoic acid (CID 54609951) is sodium 2,4,5-trihydroxybenzoic acid.
What is the SMILES notation for sodium 2,4,5-trihydroxybenzoic acid?
The canonical SMILES for sodium 2,4,5-trihydroxybenzoic acid is O=C(O)c1cc(O)c(O)cc1O.[Na+].
What is the InChIKey of sodium 2,4,5-trihydroxybenzoic acid?
The InChIKey is LEALPXVIIOBZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5.Na/c8-4-2-6(10)5(9)1-3(4)7(11)12;/h1-2,8-10H,(H,11,12);/q;+1.
What are the key properties of sodium 2,4,5-trihydroxybenzoic acid?
sodium 2,4,5-trihydroxybenzoic acid has a molecular weight of 193.11 g/mol, XLogP of -2.49, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,4,5-trihydroxybenzoic acid is sourced from PubChem (CID 54609951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).