(2S)-2-[(E)-2-phenylethenyl]-1-(trifluoromethylsulfonyl)pyrrolidine

C13H14F3NO2S — CID 101344878

IUPAC(2S)-2-[(E)-2-phenylethenyl]-1-(trifluoromethylsulfonyl)pyrrolidine
SMILESO=S(=O)(N1CCC[C@H]1/C=C/c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H14F3NO2S/c14-13(15,16)20(18,19)17-10-4-7-12(17)9-8-11-5-2-1-3-6-11/h1-3,5-6,8-9,12H,4,7,10H2/b9-8+/t12-/m0/s1
InChIKeyWNRUSXGDJYYNOU-BCPZQOPPSA-N
MW305.32 g/mol
LogP3.01
Rot. Bonds3

About (2S)-2-[(E)-2-phenylethenyl]-1-(trifluoromethylsulfonyl)pyrrolidine

(2S)-2-[(E)-2-phenylethenyl]-1-(trifluoromethylsulfonyl)pyrrolidine (PubChem CID 101344878) has the molecular formula C13H14F3NO2S and a molecular weight of 305.32 g/mol. Its IUPAC name is (2S)-2-[(E)-2-phenylethenyl]-1-(trifluoromethylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name(2S)-2-[(E)-2-phenylethenyl]-1-(trifluoromethylsulfonyl)pyrrolidine
PubChem CID101344878
Molecular FormulaC13H14F3NO2S
Molecular Weight305.32 g/mol
Exact Mass305.07
IUPAC Name(2S)-2-[(E)-2-phenylethenyl]-1-(trifluoromethylsulfonyl)pyrrolidine
SMILESO=S(=O)(N1CCC[C@H]1/C=C/c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H14F3NO2S/c14-13(15,16)20(18,19)17-10-4-7-12(17)9-8-11-5-2-1-3-6-11/h1-3,5-6,8-9,12H,4,7,10H2/b9-8+/t12-/m0/s1
InChIKeyWNRUSXGDJYYNOU-BCPZQOPPSA-N
XLogP3.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Benzylsulfonylpyrrolidine
CID 798772
1-((3-(Trifluoromethyl)phenyl)sulfonyl)pyrrolidine
CID 737167
2-[(3-Fluorophenyl)methyl]-1lambda6,2-thiazolidine-1,1-dione
CID 60523291
(1R,5S)-8-((3-fluorobenzyl)sulfonyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 73168819
N-benzyl-1,1,1-trifluoro-N-(3-iodopropyl)methanesulfonamide
CID 10319199
5-Methyl-3-phenyl-1-(trifluoromethylsulfonyl)-2,3-dihydropyrrole
CID 10732304
N-[(E)-3-cyclohexylprop-2-enyl]-1,1,1-trifluoro-N-(2-phenylethyl)methanesulfonamide
CID 138550957
(2R,5S)-2-ethenyl-5-phenyl-1-(trifluoromethylsulfonyl)pyrrolidine
CID 11120290
(2S)-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-2-[(E)-2-phenylethenyl]piperidine
CID 11155609
N-benzyl-1,1,1-trifluoro-N-[(E)-5-iodopent-4-enyl]methanesulfonamide
CID 11177989
(2S)-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-2-[(E)-2-phenylethenyl]pyrrolidine
CID 11190274
2-[(E)-2-phenylethenyl]-1-(trifluoromethylsulfonyl)piperidine
CID 11723464

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(E)-2-phenylethenyl]-1-(trifluoromethylsulfonyl)pyrrolidine?
The IUPAC name of (2S)-2-[(E)-2-phenylethenyl]-1-(trifluoromethylsulfonyl)pyrrolidine (CID 101344878) is (2S)-2-[(E)-2-phenylethenyl]-1-(trifluoromethylsulfonyl)pyrrolidine.
What is the SMILES notation for (2S)-2-[(E)-2-phenylethenyl]-1-(trifluoromethylsulfonyl)pyrrolidine?
The canonical SMILES for (2S)-2-[(E)-2-phenylethenyl]-1-(trifluoromethylsulfonyl)pyrrolidine is O=S(=O)(N1CCC[C@H]1/C=C/c1ccccc1)C(F)(F)F.
What is the InChIKey of (2S)-2-[(E)-2-phenylethenyl]-1-(trifluoromethylsulfonyl)pyrrolidine?
The InChIKey is WNRUSXGDJYYNOU-BCPZQOPPSA-N. The full InChI is InChI=1S/C13H14F3NO2S/c14-13(15,16)20(18,19)17-10-4-7-12(17)9-8-11-5-2-1-3-6-11/h1-3,5-6,8-9,12H,4,7,10H2/b9-8+/t12-/m0/s1.
What are the key properties of (2S)-2-[(E)-2-phenylethenyl]-1-(trifluoromethylsulfonyl)pyrrolidine?
(2S)-2-[(E)-2-phenylethenyl]-1-(trifluoromethylsulfonyl)pyrrolidine has a molecular weight of 305.32 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(E)-2-phenylethenyl]-1-(trifluoromethylsulfonyl)pyrrolidine is sourced from PubChem (CID 101344878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).