3,4,5-trihydroxybenzoic acid

C7H6O5 — CID 370

IUPAC3,4,5-trihydroxybenzoic acid
SMILESO=C(O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
InChIKeyLNTHITQWFMADLM-UHFFFAOYSA-N
MW170.12 g/mol
LogP0.50
Rot. Bonds1

About 3,4,5-trihydroxybenzoic acid

3,4,5-trihydroxybenzoic acid (PubChem CID 370) has the molecular formula C7H6O5 and a molecular weight of 170.12 g/mol. Its IUPAC name is 3,4,5-trihydroxybenzoic acid.

Molecular Properties

Compound Name3,4,5-trihydroxybenzoic acid
PubChem CID370
Molecular FormulaC7H6O5
Molecular Weight170.12 g/mol
Exact Mass170.02
IUPAC Name3,4,5-trihydroxybenzoic acid
SMILESO=C(O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
InChIKeyLNTHITQWFMADLM-UHFFFAOYSA-N
XLogP0.50
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 50.50
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'}

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Related Compounds

CID 173368262
CID 173368262
silver;3,4,5-trihydroxybenzoic acid
CID 87285421
benzene-1,3,5-tricarboxylic acid;3,4,5-trihydroxybenzoic acid
CID 174934845
silane;3,4,5-trihydroxybenzoic acid
CID 174840630
bismuthane;copper;3,4,5-trihydroxybenzoic acid
CID 175210163
magnesium;hydride;3,4,5-trihydroxybenzoic acid
CID 173071823
strontium;hydride;3,4,5-trihydroxybenzoic acid
CID 173029021
strontium;hydride;lanthanum;3,4,5-trihydroxybenzoic acid
CID 173027938
CID 174741030
CID 174741030
lithium;lanthanum;3,4,5-trihydroxybenzoate;tris(3,4,5-trihydroxybenzoic acid)
CID 153347534
tris(prop-2-enoic acid);3,4,5-trihydroxybenzoic acid
CID 175712674
butane-1,4-diol;3,4,5-trihydroxybenzoic acid
CID 20505808

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxybenzoic acid?
The IUPAC name of 3,4,5-trihydroxybenzoic acid (CID 370) is 3,4,5-trihydroxybenzoic acid.
What is the SMILES notation for 3,4,5-trihydroxybenzoic acid?
The canonical SMILES for 3,4,5-trihydroxybenzoic acid is O=C(O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 3,4,5-trihydroxybenzoic acid?
The InChIKey is LNTHITQWFMADLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12).
What are the key properties of 3,4,5-trihydroxybenzoic acid?
3,4,5-trihydroxybenzoic acid has a molecular weight of 170.12 g/mol, XLogP of 0.50, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxybenzoic acid is sourced from PubChem (CID 370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).