4H-trioxine

C3H4O3 — CID 23616487

IUPAC4H-trioxine
SMILESC1=COOOC1
InChIInChI=1S/C3H4O3/c1-2-4-6-5-3-1/h1-2H,3H2
InChIKeyVSLDDSJTIWMSPL-UHFFFAOYSA-N
MW88.06 g/mol
LogP0.39
Rot. Bonds

About 4H-trioxine

4H-trioxine (PubChem CID 23616487) has the molecular formula C3H4O3 and a molecular weight of 88.06 g/mol. Its IUPAC name is 4H-trioxine.

Molecular Properties

Compound Name4H-trioxine
PubChem CID23616487
Molecular FormulaC3H4O3
Molecular Weight88.06 g/mol
Exact Mass88.02
IUPAC Name4H-trioxine
SMILESC1=COOOC1
InChIInChI=1S/C3H4O3/c1-2-4-6-5-3-1/h1-2H,3H2
InChIKeyVSLDDSJTIWMSPL-UHFFFAOYSA-N
XLogP0.39
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50088.06
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1,2-Dioxin
CID 15559065
Hydroperoxide, 2-propenyl
CID 10982484
Dioxole
CID 21189139
1,3,2-Dioxaborine
CID 22218369
3-Dioxolane hydrochloride
CID 129720145
Prop-2-enoxy hypofluorite
CID 173305513
Potassium 3-oxidooxyprop-1-ene
CID 23387182
3-Oxidoperoxyperoxyperoxyprop-1-ene
CID 58694927
Prop-2-enoxy hypochlorite
CID 87074644
4H-trioxine;hydrate
CID 87308256
4H-trioxine;dihydrochloride
CID 87429543
4H-1,3,2-dioxathiine 2-oxide
CID 88121111

Frequently Asked Questions

What is the IUPAC name of 4H-trioxine?
The IUPAC name of 4H-trioxine (CID 23616487) is 4H-trioxine.
What is the SMILES notation for 4H-trioxine?
The canonical SMILES for 4H-trioxine is C1=COOOC1.
What is the InChIKey of 4H-trioxine?
The InChIKey is VSLDDSJTIWMSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O3/c1-2-4-6-5-3-1/h1-2H,3H2.
What are the key properties of 4H-trioxine?
4H-trioxine has a molecular weight of 88.06 g/mol, XLogP of 0.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-trioxine is sourced from PubChem (CID 23616487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).