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

C20H16F9NO2S — CID 25179186

IUPAC2-[(E)-2-naphthalen-1-ylethenyl]-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pyrrolidine
SMILESO=S(=O)(N1CCCC1/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+
InChIKeyRZLDIBAZPRKGKU-ZHACJKMWSA-N
MW505.40 g/mol
LogP6.07
Rot. Bonds6

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

2-[(E)-2-naphthalen-1-ylethenyl]-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pyrrolidine (PubChem CID 25179186) has the molecular formula C20H16F9NO2S and a molecular weight of 505.40 g/mol. Its IUPAC name is 2-[(E)-2-naphthalen-1-ylethenyl]-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name2-[(E)-2-naphthalen-1-ylethenyl]-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pyrrolidine
PubChem CID25179186
Molecular FormulaC20H16F9NO2S
Molecular Weight505.40 g/mol
Exact Mass505.08
IUPAC Name2-[(E)-2-naphthalen-1-ylethenyl]-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pyrrolidine
SMILESO=S(=O)(N1CCCC1/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+
InChIKeyRZLDIBAZPRKGKU-ZHACJKMWSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-naphthalen-1-ylethenyl]-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pyrrolidine?
The IUPAC name of 2-[(E)-2-naphthalen-1-ylethenyl]-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pyrrolidine (CID 25179186) is 2-[(E)-2-naphthalen-1-ylethenyl]-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pyrrolidine.
What is the SMILES notation for 2-[(E)-2-naphthalen-1-ylethenyl]-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pyrrolidine?
The canonical SMILES for 2-[(E)-2-naphthalen-1-ylethenyl]-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pyrrolidine is O=S(=O)(N1CCCC1/C=C/c1cccc2ccccc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[(E)-2-naphthalen-1-ylethenyl]-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pyrrolidine?
The InChIKey is RZLDIBAZPRKGKU-ZHACJKMWSA-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+.
What are the key properties of 2-[(E)-2-naphthalen-1-ylethenyl]-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pyrrolidine?
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 2-[(E)-2-naphthalen-1-ylethenyl]-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)pyrrolidine is sourced from PubChem (CID 25179186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).