(2S)-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-2-[(E)-2-phenylethenyl]pyrrolidine

C16H14F9NO2S — CID 11190274

IUPAC(2S)-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-2-[(E)-2-phenylethenyl]pyrrolidine
SMILESO=S(=O)(N1CCC[C@H]1/C=C/c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H14F9NO2S/c17-13(18,15(21,22)23)14(19,20)16(24,25)29(27,28)26-10-4-7-12(26)9-8-11-5-2-1-3-6-11/h1-3,5-6,8-9,12H,4,7,10H2/b9-8+/t12-/m0/s1
InChIKeyRWQPQEJHRVDOKJ-BCPZQOPPSA-N
MW455.34 g/mol
LogP4.92
Rot. Bonds6

About (2S)-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-2-[(E)-2-phenylethenyl]pyrrolidine

(2S)-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-2-[(E)-2-phenylethenyl]pyrrolidine (PubChem CID 11190274) has the molecular formula C16H14F9NO2S and a molecular weight of 455.34 g/mol. Its IUPAC name is (2S)-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-2-[(E)-2-phenylethenyl]pyrrolidine.

Molecular Properties

Compound Name(2S)-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-2-[(E)-2-phenylethenyl]pyrrolidine
PubChem CID11190274
Molecular FormulaC16H14F9NO2S
Molecular Weight455.34 g/mol
Exact Mass455.06
IUPAC Name(2S)-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-2-[(E)-2-phenylethenyl]pyrrolidine
SMILESO=S(=O)(N1CCC[C@H]1/C=C/c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H14F9NO2S/c17-13(18,15(21,22)23)14(19,20)16(24,25)29(27,28)26-10-4-7-12(26)9-8-11-5-2-1-3-6-11/h1-3,5-6,8-9,12H,4,7,10H2/b9-8+/t12-/m0/s1
InChIKeyRWQPQEJHRVDOKJ-BCPZQOPPSA-N
XLogP4.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.34
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Benzylsulfonylpyrrolidine
CID 798772
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CID 737167
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CID 6624613
2-[(3-Fluorophenyl)methyl]-1lambda6,2-thiazolidine-1,1-dione
CID 60523291
1-[2-Fluoro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 10756404
(1R,5S)-8-((3-fluorobenzyl)sulfonyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 73168819
N,N-dibenzyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
CID 101221540
1-Tosyl-2-vinyl-pyrrolidine
CID 10944877
(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
2-[(E)-2-phenylethenyl]-1-(trifluoromethylsulfonyl)piperidine
CID 11723464
(2S)-2-(difluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 49852165

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-2-[(E)-2-phenylethenyl]pyrrolidine?
The IUPAC name of (2S)-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-2-[(E)-2-phenylethenyl]pyrrolidine (CID 11190274) is (2S)-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-2-[(E)-2-phenylethenyl]pyrrolidine.
What is the SMILES notation for (2S)-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-2-[(E)-2-phenylethenyl]pyrrolidine?
The canonical SMILES for (2S)-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-2-[(E)-2-phenylethenyl]pyrrolidine is O=S(=O)(N1CCC[C@H]1/C=C/c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2S)-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-2-[(E)-2-phenylethenyl]pyrrolidine?
The InChIKey is RWQPQEJHRVDOKJ-BCPZQOPPSA-N. The full InChI is InChI=1S/C16H14F9NO2S/c17-13(18,15(21,22)23)14(19,20)16(24,25)29(27,28)26-10-4-7-12(26)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)-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-2-[(E)-2-phenylethenyl]pyrrolidine?
(2S)-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-2-[(E)-2-phenylethenyl]pyrrolidine has a molecular weight of 455.34 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-2-[(E)-2-phenylethenyl]pyrrolidine is sourced from PubChem (CID 11190274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).