3-[chloro-(2,6-difluorophenyl)methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole

C12H12ClF2NO3S — CID 59739546

IUPAC3-[chloro-(2,6-difluorophenyl)methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole
SMILESCC1(C)CC(S(=O)(=O)C(Cl)c2c(F)cccc2F)=NO1
InChIInChI=1S/C12H12ClF2NO3S/c1-12(2)6-9(16-19-12)20(17,18)11(13)10-7(14)4-3-5-8(10)15/h3-5,11H,6H2,1-2H3
InChIKeyBLWCEVROYYRXAT-UHFFFAOYSA-N
MW323.75 g/mol
LogP3.13
Rot. Bonds2

About 3-[chloro-(2,6-difluorophenyl)methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole

3-[chloro-(2,6-difluorophenyl)methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole (PubChem CID 59739546) has the molecular formula C12H12ClF2NO3S and a molecular weight of 323.75 g/mol. Its IUPAC name is 3-[chloro-(2,6-difluorophenyl)methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[chloro-(2,6-difluorophenyl)methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole
PubChem CID59739546
Molecular FormulaC12H12ClF2NO3S
Molecular Weight323.75 g/mol
Exact Mass323.02
IUPAC Name3-[chloro-(2,6-difluorophenyl)methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole
SMILESCC1(C)CC(S(=O)(=O)C(Cl)c2c(F)cccc2F)=NO1
InChIInChI=1S/C12H12ClF2NO3S/c1-12(2)6-9(16-19-12)20(17,18)11(13)10-7(14)4-3-5-8(10)15/h3-5,11H,6H2,1-2H3
InChIKeyBLWCEVROYYRXAT-UHFFFAOYSA-N
XLogP3.13
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.75
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[chloro-(2,6-difluorophenyl)methyl]sulfonyl-5,5-dimethyl-4H-1,2-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 3-[chloro-(2,6-difluorophenyl)methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole?
The IUPAC name of 3-[chloro-(2,6-difluorophenyl)methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole (CID 59739546) is 3-[chloro-(2,6-difluorophenyl)methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole.
What is the SMILES notation for 3-[chloro-(2,6-difluorophenyl)methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole?
The canonical SMILES for 3-[chloro-(2,6-difluorophenyl)methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole is CC1(C)CC(S(=O)(=O)C(Cl)c2c(F)cccc2F)=NO1.
What is the InChIKey of 3-[chloro-(2,6-difluorophenyl)methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole?
The InChIKey is BLWCEVROYYRXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2NO3S/c1-12(2)6-9(16-19-12)20(17,18)11(13)10-7(14)4-3-5-8(10)15/h3-5,11H,6H2,1-2H3.
What are the key properties of 3-[chloro-(2,6-difluorophenyl)methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole?
3-[chloro-(2,6-difluorophenyl)methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole has a molecular weight of 323.75 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(2,6-difluorophenyl)methyl]sulfonyl-5,5-dimethyl-4H-1,2-oxazole is sourced from PubChem (CID 59739546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).