(2S,3R)-3-(4-methylphenyl)sulfonyl-2-(trifluoromethylselanyl)oxane

C13H15F3O3SSe — CID 139188981

IUPAC(2S,3R)-3-(4-methylphenyl)sulfonyl-2-(trifluoromethylselanyl)oxane
SMILESCc1ccc(S(=O)(=O)[C@@H]2CCCO[C@H]2[Se]C(F)(F)F)cc1
InChIInChI=1S/C13H15F3O3SSe/c1-9-4-6-10(7-5-9)20(17,18)11-3-2-8-19-12(11)21-13(14,15)16/h4-7,11-12H,2-3,8H2,1H3/t11-,12+/m1/s1
InChIKeyZUYDEXVMEMQLIA-NEPJUHHUSA-N
MW387.28 g/mol
LogP2.50
Rot. Bonds3

About (2S,3R)-3-(4-methylphenyl)sulfonyl-2-(trifluoromethylselanyl)oxane

(2S,3R)-3-(4-methylphenyl)sulfonyl-2-(trifluoromethylselanyl)oxane (PubChem CID 139188981) has the molecular formula C13H15F3O3SSe and a molecular weight of 387.28 g/mol. Its IUPAC name is (2S,3R)-3-(4-methylphenyl)sulfonyl-2-(trifluoromethylselanyl)oxane.

Molecular Properties

Compound Name(2S,3R)-3-(4-methylphenyl)sulfonyl-2-(trifluoromethylselanyl)oxane
PubChem CID139188981
Molecular FormulaC13H15F3O3SSe
Molecular Weight387.28 g/mol
Exact Mass387.99
IUPAC Name(2S,3R)-3-(4-methylphenyl)sulfonyl-2-(trifluoromethylselanyl)oxane
SMILESCc1ccc(S(=O)(=O)[C@@H]2CCCO[C@H]2[Se]C(F)(F)F)cc1
InChIInChI=1S/C13H15F3O3SSe/c1-9-4-6-10(7-5-9)20(17,18)11-3-2-8-19-12(11)21-13(14,15)16/h4-7,11-12H,2-3,8H2,1H3/t11-,12+/m1/s1
InChIKeyZUYDEXVMEMQLIA-NEPJUHHUSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,3R)-3-(4-methylphenyl)sulfonyl-2-(trifluoromethylselanyl)oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(E)-3-ethoxy-1-fluoroprop-1-enyl]sulfonyl-4-methylbenzene
CID 101190137
(e)-Trifluoromethyl-2-tosylethene
CID 70231762
3,3,3-Trifluoro-1-(p-tolylsulfonyl)-2-propanone
CID 72196320
1-[(E)-1,3-difluoroprop-2-enyl]sulfonyl-4-methylbenzene
CID 101142848
1-[(E)-3-ethoxy-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene
CID 101190135
1-[(Z)-3-ethoxy-1-fluoroprop-2-enyl]sulfonyl-4-methylbenzene
CID 101190136
1-[(Z)-1,3-difluoroprop-2-enyl]sulfonyl-4-methylbenzene
CID 101190140
1-(3-Ethoxy-1-fluoropropyl)sulfonyl-4-methylbenzene
CID 121008073
1-(3-Ethoxy-1-fluoro-2-methylsulfanylpropyl)sulfonyl-4-methylbenzene
CID 134876134
(2R)-2-(2,2-difluoroethyl)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxirane
CID 134928053
1-[(R)-[(Z)-4,4-difluoro-2-methoxybut-1-enyl]sulfinyl]-4-methylbenzene
CID 134928054
(2R)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(2,2,2-trifluoroethyl)oxirane
CID 134928163

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(4-methylphenyl)sulfonyl-2-(trifluoromethylselanyl)oxane?
The IUPAC name of (2S,3R)-3-(4-methylphenyl)sulfonyl-2-(trifluoromethylselanyl)oxane (CID 139188981) is (2S,3R)-3-(4-methylphenyl)sulfonyl-2-(trifluoromethylselanyl)oxane.
What is the SMILES notation for (2S,3R)-3-(4-methylphenyl)sulfonyl-2-(trifluoromethylselanyl)oxane?
The canonical SMILES for (2S,3R)-3-(4-methylphenyl)sulfonyl-2-(trifluoromethylselanyl)oxane is Cc1ccc(S(=O)(=O)[C@@H]2CCCO[C@H]2[Se]C(F)(F)F)cc1.
What is the InChIKey of (2S,3R)-3-(4-methylphenyl)sulfonyl-2-(trifluoromethylselanyl)oxane?
The InChIKey is ZUYDEXVMEMQLIA-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H15F3O3SSe/c1-9-4-6-10(7-5-9)20(17,18)11-3-2-8-19-12(11)21-13(14,15)16/h4-7,11-12H,2-3,8H2,1H3/t11-,12+/m1/s1.
What are the key properties of (2S,3R)-3-(4-methylphenyl)sulfonyl-2-(trifluoromethylselanyl)oxane?
(2S,3R)-3-(4-methylphenyl)sulfonyl-2-(trifluoromethylselanyl)oxane has a molecular weight of 387.28 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(4-methylphenyl)sulfonyl-2-(trifluoromethylselanyl)oxane is sourced from PubChem (CID 139188981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).