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

C20H16F9NO2S — CID 135066558

IUPAC(2S)-2-[(E)-2-naphthalen-1-ylethenyl]-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pyrrolidine
SMILESO=S(=O)(N1CCC[C@H]1/C=C/c1cccc2ccccc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H16F9NO2S/c21-17(22,19(25,26)27)18(23,24)20(28,29)33(31,32)30-12-4-8-15(30)11-10-14-7-3-6-13-5-1-2-9-16(13)14/h1-3,5-7,9-11,15H,4,8,12H2/b11-10+/t15-/m0/s1
InChIKeyRZLDIBAZPRKGKU-NKSUMMKUSA-N
MW505.40 g/mol
LogP6.07
Rot. Bonds6

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

(2S)-2-[(E)-2-naphthalen-1-ylethenyl]-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pyrrolidine (PubChem CID 135066558) has the molecular formula C20H16F9NO2S and a molecular weight of 505.40 g/mol. Its IUPAC name is (2S)-2-[(E)-2-naphthalen-1-ylethenyl]-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name(2S)-2-[(E)-2-naphthalen-1-ylethenyl]-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pyrrolidine
PubChem CID135066558
Molecular FormulaC20H16F9NO2S
Molecular Weight505.40 g/mol
Exact Mass505.08
IUPAC Name(2S)-2-[(E)-2-naphthalen-1-ylethenyl]-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pyrrolidine
SMILESO=S(=O)(N1CCC[C@H]1/C=C/c1cccc2ccccc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H16F9NO2S/c21-17(22,19(25,26)27)18(23,24)20(28,29)33(31,32)30-12-4-8-15(30)11-10-14-7-3-6-13-5-1-2-9-16(13)14/h1-3,5-7,9-11,15H,4,8,12H2/b11-10+/t15-/m0/s1
InChIKeyRZLDIBAZPRKGKU-NKSUMMKUSA-N
XLogP6.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.40
LogP ≤ 56.07
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

(2S)-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-2-[(E)-2-phenylethenyl]pyrrolidine
CID 11190274
(R)-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]propane-2-sulfinamide
CID 134843066
1-(3,4-Dihydronaphthalen-2-ylsulfonyl)-2-(4-fluorophenyl)pyrrolidine
CID 42938534
N-[(E)-3-cyclohexylprop-2-enyl]-1,1,1-trifluoro-N-(naphthalen-1-ylmethyl)methanesulfonamide
CID 138550908
Trifluoromethanesulfonate;trimethyl(1-naphthalen-1-ylethyl)azanium
CID 159151267
N,N-diethylethanamine;1,1-difluoro-2-naphthalen-1-ylethanesulfonic acid
CID 171924328
methyl [3-[3-[(E)-4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methanesulfonate
CID 175008133
Methyl [3-[3-[4-(3,3-difluoropyrrolidin-1-yl)but-1-enyl]-2-methylphenyl]-2-methylphenyl]methanesulfonate
CID 175008134
1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-2-[(E)-2-phenylethenyl]pyrrolidine
CID 12169949
2-[(E)-2-naphthalen-1-ylethenyl]-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pyrrolidine
CID 25179186
(2S)-1-(3,4-dihydronaphthalen-2-ylsulfonyl)-2-(4-fluorophenyl)pyrrolidine
CID 40137393
(2R)-1-(3,4-dihydronaphthalen-2-ylsulfonyl)-2-(4-fluorophenyl)pyrrolidine
CID 40137394

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(E)-2-naphthalen-1-ylethenyl]-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pyrrolidine?
The IUPAC name of (2S)-2-[(E)-2-naphthalen-1-ylethenyl]-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pyrrolidine (CID 135066558) is (2S)-2-[(E)-2-naphthalen-1-ylethenyl]-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pyrrolidine.
What is the SMILES notation for (2S)-2-[(E)-2-naphthalen-1-ylethenyl]-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pyrrolidine?
The canonical SMILES for (2S)-2-[(E)-2-naphthalen-1-ylethenyl]-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pyrrolidine is O=S(=O)(N1CCC[C@H]1/C=C/c1cccc2ccccc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2S)-2-[(E)-2-naphthalen-1-ylethenyl]-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pyrrolidine?
The InChIKey is RZLDIBAZPRKGKU-NKSUMMKUSA-N. The full InChI is InChI=1S/C20H16F9NO2S/c21-17(22,19(25,26)27)18(23,24)20(28,29)33(31,32)30-12-4-8-15(30)11-10-14-7-3-6-13-5-1-2-9-16(13)14/h1-3,5-7,9-11,15H,4,8,12H2/b11-10+/t15-/m0/s1.
What are the key properties of (2S)-2-[(E)-2-naphthalen-1-ylethenyl]-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pyrrolidine?
(2S)-2-[(E)-2-naphthalen-1-ylethenyl]-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pyrrolidine has a molecular weight of 505.40 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(E)-2-naphthalen-1-ylethenyl]-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pyrrolidine is sourced from PubChem (CID 135066558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).