4H-trioxine;dihydrochloride

C3H6Cl2O3 — CID 87429543

IUPAC4H-trioxine;dihydrochloride
SMILESC1=COOOC1.Cl.Cl
InChIInChI=1S/C3H4O3.2ClH/c1-2-4-6-5-3-1;;/h1-2H,3H2;2*1H
InChIKeyJSVZTAOBJNHVFQ-UHFFFAOYSA-N
MW160.98 g/mol
LogP1.24
Rot. Bonds

About 4H-trioxine;dihydrochloride

4H-trioxine;dihydrochloride (PubChem CID 87429543) has the molecular formula C3H6Cl2O3 and a molecular weight of 160.98 g/mol. Its IUPAC name is 4H-trioxine;dihydrochloride.

Molecular Properties

Compound Name4H-trioxine;dihydrochloride
PubChem CID87429543
Molecular FormulaC3H6Cl2O3
Molecular Weight160.98 g/mol
Exact Mass159.97
IUPAC Name4H-trioxine;dihydrochloride
SMILESC1=COOOC1.Cl.Cl
InChIInChI=1S/C3H4O3.2ClH/c1-2-4-6-5-3-1;;/h1-2H,3H2;2*1H
InChIKeyJSVZTAOBJNHVFQ-UHFFFAOYSA-N
XLogP1.24
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.98
LogP ≤ 51.24
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

4H-trioxine
CID 23616487
3-Dioxolane hydrochloride
CID 129720145
Prop-2-enoxy hypochlorite
CID 87074644
1,2-Dioxine;dihydrochloride
CID 87687127
3H-dioxole;dihydrochloride
CID 145528057
1,2-Dioxine;molecular chlorine
CID 155665892
CID 161295882
CID 161295882
molybdenum;4H-trioxine
CID 161427393
bis(4H-trioxine);dihydrochloride
CID 173077678

Frequently Asked Questions

What is the IUPAC name of 4H-trioxine;dihydrochloride?
The IUPAC name of 4H-trioxine;dihydrochloride (CID 87429543) is 4H-trioxine;dihydrochloride.
What is the SMILES notation for 4H-trioxine;dihydrochloride?
The canonical SMILES for 4H-trioxine;dihydrochloride is C1=COOOC1.Cl.Cl.
What is the InChIKey of 4H-trioxine;dihydrochloride?
The InChIKey is JSVZTAOBJNHVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O3.2ClH/c1-2-4-6-5-3-1;;/h1-2H,3H2;2*1H.
What are the key properties of 4H-trioxine;dihydrochloride?
4H-trioxine;dihydrochloride has a molecular weight of 160.98 g/mol, XLogP of 1.24, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-trioxine;dihydrochloride is sourced from PubChem (CID 87429543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).