2-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]oxirane

C12H13F3O3S — CID 86655265

IUPAC2-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]oxirane
SMILESCC(C)(C1CO1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3O3S/c1-11(2,10-7-18-10)19(16,17)9-5-3-4-8(6-9)12(13,14)15/h3-6,10H,7H2,1-2H3
InChIKeyCRJSYVVCIPDGPH-UHFFFAOYSA-N
MW294.29 g/mol
LogP2.66
Rot. Bonds3

About 2-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]oxirane

2-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]oxirane (PubChem CID 86655265) has the molecular formula C12H13F3O3S and a molecular weight of 294.29 g/mol. Its IUPAC name is 2-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]oxirane.

Molecular Properties

Compound Name2-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]oxirane
PubChem CID86655265
Molecular FormulaC12H13F3O3S
Molecular Weight294.29 g/mol
Exact Mass294.05
IUPAC Name2-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]oxirane
SMILESCC(C)(C1CO1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3O3S/c1-11(2,10-7-18-10)19(16,17)9-5-3-4-8(6-9)12(13,14)15/h3-6,10H,7H2,1-2H3
InChIKeyCRJSYVVCIPDGPH-UHFFFAOYSA-N
XLogP2.66
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]oxirane?
The IUPAC name of 2-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]oxirane (CID 86655265) is 2-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]oxirane.
What is the SMILES notation for 2-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]oxirane?
The canonical SMILES for 2-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]oxirane is CC(C)(C1CO1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]oxirane?
The InChIKey is CRJSYVVCIPDGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3S/c1-11(2,10-7-18-10)19(16,17)9-5-3-4-8(6-9)12(13,14)15/h3-6,10H,7H2,1-2H3.
What are the key properties of 2-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]oxirane?
2-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]oxirane has a molecular weight of 294.29 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]oxirane is sourced from PubChem (CID 86655265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).