2-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-[2-(trifluoromethyl)phenyl]oxirane

C23H19F3O3S — CID 139803367

IUPAC2-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-[2-(trifluoromethyl)phenyl]oxirane
SMILESCc1ccc(S(=O)(=O)CC2(c3ccccc3)OC2c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C23H19F3O3S/c1-16-11-13-18(14-12-16)30(27,28)15-22(17-7-3-2-4-8-17)21(29-22)19-9-5-6-10-20(19)23(24,25)26/h2-14,21H,15H2,1H3
InChIKeySMGBYXVSTCCUMQ-UHFFFAOYSA-N
MW432.46 g/mol
LogP5.45
Rot. Bonds5

About 2-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-[2-(trifluoromethyl)phenyl]oxirane

2-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-[2-(trifluoromethyl)phenyl]oxirane (PubChem CID 139803367) has the molecular formula C23H19F3O3S and a molecular weight of 432.46 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-[2-(trifluoromethyl)phenyl]oxirane.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-[2-(trifluoromethyl)phenyl]oxirane
PubChem CID139803367
Molecular FormulaC23H19F3O3S
Molecular Weight432.46 g/mol
Exact Mass432.10
IUPAC Name2-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-[2-(trifluoromethyl)phenyl]oxirane
SMILESCc1ccc(S(=O)(=O)CC2(c3ccccc3)OC2c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C23H19F3O3S/c1-16-11-13-18(14-12-16)30(27,28)15-22(17-7-3-2-4-8-17)21(29-22)19-9-5-6-10-20(19)23(24,25)26/h2-14,21H,15H2,1H3
InChIKeySMGBYXVSTCCUMQ-UHFFFAOYSA-N
XLogP5.45
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.46
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-[2-(trifluoromethyl)phenyl]oxirane 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 2-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-[2-(trifluoromethyl)phenyl]oxirane?
The IUPAC name of 2-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-[2-(trifluoromethyl)phenyl]oxirane (CID 139803367) is 2-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-[2-(trifluoromethyl)phenyl]oxirane.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-[2-(trifluoromethyl)phenyl]oxirane?
The canonical SMILES for 2-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-[2-(trifluoromethyl)phenyl]oxirane is Cc1ccc(S(=O)(=O)CC2(c3ccccc3)OC2c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-[2-(trifluoromethyl)phenyl]oxirane?
The InChIKey is SMGBYXVSTCCUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3O3S/c1-16-11-13-18(14-12-16)30(27,28)15-22(17-7-3-2-4-8-17)21(29-22)19-9-5-6-10-20(19)23(24,25)26/h2-14,21H,15H2,1H3.
What are the key properties of 2-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-[2-(trifluoromethyl)phenyl]oxirane?
2-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-[2-(trifluoromethyl)phenyl]oxirane has a molecular weight of 432.46 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonylmethyl]-2-phenyl-3-[2-(trifluoromethyl)phenyl]oxirane is sourced from PubChem (CID 139803367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).