4-(chloromethyl)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole

C12H12Cl3NO3S — CID 156695973

IUPAC4-(chloromethyl)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole
SMILESCS(=O)(=O)c1ccc(C2OC(C(Cl)Cl)=NC2CCl)cc1
InChIInChI=1S/C12H12Cl3NO3S/c1-20(17,18)8-4-2-7(3-5-8)10-9(6-13)16-12(19-10)11(14)15/h2-5,9-11H,6H2,1H3
InChIKeyBZYPNTATNIVJFY-UHFFFAOYSA-N
MW356.66 g/mol
LogP2.97
Rot. Bonds4

About 4-(chloromethyl)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole

4-(chloromethyl)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 156695973) has the molecular formula C12H12Cl3NO3S and a molecular weight of 356.66 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole
PubChem CID156695973
Molecular FormulaC12H12Cl3NO3S
Molecular Weight356.66 g/mol
Exact Mass354.96
IUPAC Name4-(chloromethyl)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole
SMILESCS(=O)(=O)c1ccc(C2OC(C(Cl)Cl)=NC2CCl)cc1
InChIInChI=1S/C12H12Cl3NO3S/c1-20(17,18)8-4-2-7(3-5-8)10-9(6-13)16-12(19-10)11(14)15/h2-5,9-11H,6H2,1H3
InChIKeyBZYPNTATNIVJFY-UHFFFAOYSA-N
XLogP2.97
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.66
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(chloromethyl)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole 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 4-(chloromethyl)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-(chloromethyl)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole (CID 156695973) is 4-(chloromethyl)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-(chloromethyl)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-(chloromethyl)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole is CS(=O)(=O)c1ccc(C2OC(C(Cl)Cl)=NC2CCl)cc1.
What is the InChIKey of 4-(chloromethyl)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is BZYPNTATNIVJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3NO3S/c1-20(17,18)8-4-2-7(3-5-8)10-9(6-13)16-12(19-10)11(14)15/h2-5,9-11H,6H2,1H3.
What are the key properties of 4-(chloromethyl)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole?
4-(chloromethyl)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 356.66 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 156695973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).