benzene-1,3,5-triol;hydrate

C6H8O4 — CID 53233771

IUPACbenzene-1,3,5-triol;hydrate
SMILESO.Oc1cc(O)cc(O)c1
InChIInChI=1S/C6H6O3.H2O/c7-4-1-5(8)3-6(9)2-4;/h1-3,7-9H;1H2
InChIKeyJPLWLTSPJLPUQK-UHFFFAOYSA-N
MW144.13 g/mol
LogP-0.02
Rot. Bonds

About benzene-1,3,5-triol;hydrate

benzene-1,3,5-triol;hydrate (PubChem CID 53233771) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is benzene-1,3,5-triol;hydrate.

Molecular Properties

Compound Namebenzene-1,3,5-triol;hydrate
PubChem CID53233771
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Namebenzene-1,3,5-triol;hydrate
SMILESO.Oc1cc(O)cc(O)c1
InChIInChI=1S/C6H6O3.H2O/c7-4-1-5(8)3-6(9)2-4;/h1-3,7-9H;1H2
InChIKeyJPLWLTSPJLPUQK-UHFFFAOYSA-N
XLogP-0.02
TPSA92.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzene-1,3,5-triol;hydrate?
The IUPAC name of benzene-1,3,5-triol;hydrate (CID 53233771) is benzene-1,3,5-triol;hydrate.
What is the SMILES notation for benzene-1,3,5-triol;hydrate?
The canonical SMILES for benzene-1,3,5-triol;hydrate is O.Oc1cc(O)cc(O)c1.
What is the InChIKey of benzene-1,3,5-triol;hydrate?
The InChIKey is JPLWLTSPJLPUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3.H2O/c7-4-1-5(8)3-6(9)2-4;/h1-3,7-9H;1H2.
What are the key properties of benzene-1,3,5-triol;hydrate?
benzene-1,3,5-triol;hydrate has a molecular weight of 144.13 g/mol, XLogP of -0.02, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3,5-triol;hydrate is sourced from PubChem (CID 53233771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).