3-chlorodioxirane-3-carboxylic acid

C2HClO4 — CID 23345618

IUPAC3-chlorodioxirane-3-carboxylic acid
SMILESO=C(O)C1(Cl)OO1
InChIInChI=1S/C2HClO4/c3-2(1(4)5)6-7-2/h(H,4,5)
InChIKeyBFJWMZGUHBVVFG-UHFFFAOYSA-N
MW124.48 g/mol
LogP-0.07
Rot. Bonds1

About 3-chlorodioxirane-3-carboxylic acid

3-chlorodioxirane-3-carboxylic acid (PubChem CID 23345618) has the molecular formula C2HClO4 and a molecular weight of 124.48 g/mol. Its IUPAC name is 3-chlorodioxirane-3-carboxylic acid.

Molecular Properties

Compound Name3-chlorodioxirane-3-carboxylic acid
PubChem CID23345618
Molecular FormulaC2HClO4
Molecular Weight124.48 g/mol
Exact Mass123.96
IUPAC Name3-chlorodioxirane-3-carboxylic acid
SMILESO=C(O)C1(Cl)OO1
InChIInChI=1S/C2HClO4/c3-2(1(4)5)6-7-2/h(H,4,5)
InChIKeyBFJWMZGUHBVVFG-UHFFFAOYSA-N
XLogP-0.07
TPSA62.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.48
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chlorodioxirane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chlorodioxirane-3-carboxylic acid?
The IUPAC name of 3-chlorodioxirane-3-carboxylic acid (CID 23345618) is 3-chlorodioxirane-3-carboxylic acid.
What is the SMILES notation for 3-chlorodioxirane-3-carboxylic acid?
The canonical SMILES for 3-chlorodioxirane-3-carboxylic acid is O=C(O)C1(Cl)OO1.
What is the InChIKey of 3-chlorodioxirane-3-carboxylic acid?
The InChIKey is BFJWMZGUHBVVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HClO4/c3-2(1(4)5)6-7-2/h(H,4,5).
What are the key properties of 3-chlorodioxirane-3-carboxylic acid?
3-chlorodioxirane-3-carboxylic acid has a molecular weight of 124.48 g/mol, XLogP of -0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorodioxirane-3-carboxylic acid is sourced from PubChem (CID 23345618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).