3-(chloromethyl)-3-(4-methylsulfonylphenyl)oxetane

C11H13ClO3S — CID 116871432

IUPAC3-(chloromethyl)-3-(4-methylsulfonylphenyl)oxetane
SMILESCS(=O)(=O)c1ccc(C2(CCl)COC2)cc1
InChIInChI=1S/C11H13ClO3S/c1-16(13,14)10-4-2-9(3-5-10)11(6-12)7-15-8-11/h2-5H,6-8H2,1H3
InChIKeyQLZLCJQFWCSJEX-UHFFFAOYSA-N
MW260.74 g/mol
LogP1.60
Rot. Bonds3

About 3-(chloromethyl)-3-(4-methylsulfonylphenyl)oxetane

3-(chloromethyl)-3-(4-methylsulfonylphenyl)oxetane (PubChem CID 116871432) has the molecular formula C11H13ClO3S and a molecular weight of 260.74 g/mol. Its IUPAC name is 3-(chloromethyl)-3-(4-methylsulfonylphenyl)oxetane.

Molecular Properties

Compound Name3-(chloromethyl)-3-(4-methylsulfonylphenyl)oxetane
PubChem CID116871432
Molecular FormulaC11H13ClO3S
Molecular Weight260.74 g/mol
Exact Mass260.03
IUPAC Name3-(chloromethyl)-3-(4-methylsulfonylphenyl)oxetane
SMILESCS(=O)(=O)c1ccc(C2(CCl)COC2)cc1
InChIInChI=1S/C11H13ClO3S/c1-16(13,14)10-4-2-9(3-5-10)11(6-12)7-15-8-11/h2-5H,6-8H2,1H3
InChIKeyQLZLCJQFWCSJEX-UHFFFAOYSA-N
XLogP1.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.74
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-3-(4-methylsulfonylphenyl)oxetane?
The IUPAC name of 3-(chloromethyl)-3-(4-methylsulfonylphenyl)oxetane (CID 116871432) is 3-(chloromethyl)-3-(4-methylsulfonylphenyl)oxetane.
What is the SMILES notation for 3-(chloromethyl)-3-(4-methylsulfonylphenyl)oxetane?
The canonical SMILES for 3-(chloromethyl)-3-(4-methylsulfonylphenyl)oxetane is CS(=O)(=O)c1ccc(C2(CCl)COC2)cc1.
What is the InChIKey of 3-(chloromethyl)-3-(4-methylsulfonylphenyl)oxetane?
The InChIKey is QLZLCJQFWCSJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3S/c1-16(13,14)10-4-2-9(3-5-10)11(6-12)7-15-8-11/h2-5H,6-8H2,1H3.
What are the key properties of 3-(chloromethyl)-3-(4-methylsulfonylphenyl)oxetane?
3-(chloromethyl)-3-(4-methylsulfonylphenyl)oxetane has a molecular weight of 260.74 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-3-(4-methylsulfonylphenyl)oxetane is sourced from PubChem (CID 116871432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).