4-(chloromethyl)trioxane

C4H7ClO3 — CID 87899484

IUPAC4-(chloromethyl)trioxane
SMILESClCC1CCOOO1
InChIInChI=1S/C4H7ClO3/c5-3-4-1-2-6-8-7-4/h4H,1-3H2
InChIKeyKYPXWIIDXYROAV-UHFFFAOYSA-N
MW138.55 g/mol
LogP0.88
Rot. Bonds1

About 4-(chloromethyl)trioxane

4-(chloromethyl)trioxane (PubChem CID 87899484) has the molecular formula C4H7ClO3 and a molecular weight of 138.55 g/mol. Its IUPAC name is 4-(chloromethyl)trioxane.

Molecular Properties

Compound Name4-(chloromethyl)trioxane
PubChem CID87899484
Molecular FormulaC4H7ClO3
Molecular Weight138.55 g/mol
Exact Mass138.01
IUPAC Name4-(chloromethyl)trioxane
SMILESClCC1CCOOO1
InChIInChI=1S/C4H7ClO3/c5-3-4-1-2-6-8-7-4/h4H,1-3H2
InChIKeyKYPXWIIDXYROAV-UHFFFAOYSA-N
XLogP0.88
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.55
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)trioxane?
The IUPAC name of 4-(chloromethyl)trioxane (CID 87899484) is 4-(chloromethyl)trioxane.
What is the SMILES notation for 4-(chloromethyl)trioxane?
The canonical SMILES for 4-(chloromethyl)trioxane is ClCC1CCOOO1.
What is the InChIKey of 4-(chloromethyl)trioxane?
The InChIKey is KYPXWIIDXYROAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClO3/c5-3-4-1-2-6-8-7-4/h4H,1-3H2.
What are the key properties of 4-(chloromethyl)trioxane?
4-(chloromethyl)trioxane has a molecular weight of 138.55 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)trioxane is sourced from PubChem (CID 87899484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).