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

C17H16F9NO2S — CID 11155609

IUPAC(2S)-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-2-[(E)-2-phenylethenyl]piperidine
SMILESO=S(=O)(N1CCCC[C@H]1/C=C/c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H16F9NO2S/c18-14(19,16(22,23)24)15(20,21)17(25,26)30(28,29)27-11-5-4-8-13(27)10-9-12-6-2-1-3-7-12/h1-3,6-7,9-10,13H,4-5,8,11H2/b10-9+/t13-/m0/s1
InChIKeyNTLWOJUWOFWSCX-LXKVQUBZSA-N
MW469.37 g/mol
LogP5.31
Rot. Bonds6

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

(2S)-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-2-[(E)-2-phenylethenyl]piperidine (PubChem CID 11155609) has the molecular formula C17H16F9NO2S and a molecular weight of 469.37 g/mol. Its IUPAC name is (2S)-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-2-[(E)-2-phenylethenyl]piperidine.

Molecular Properties

Compound Name(2S)-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-2-[(E)-2-phenylethenyl]piperidine
PubChem CID11155609
Molecular FormulaC17H16F9NO2S
Molecular Weight469.37 g/mol
Exact Mass469.08
IUPAC Name(2S)-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-2-[(E)-2-phenylethenyl]piperidine
SMILESO=S(=O)(N1CCCC[C@H]1/C=C/c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H16F9NO2S/c18-14(19,16(22,23)24)15(20,21)17(25,26)30(28,29)27-11-5-4-8-13(27)10-9-12-6-2-1-3-7-12/h1-3,6-7,9-10,13H,4-5,8,11H2/b10-9+/t13-/m0/s1
InChIKeyNTLWOJUWOFWSCX-LXKVQUBZSA-N
XLogP5.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.37
LogP ≤ 55.31
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 (2S)-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-2-[(E)-2-phenylethenyl]piperidine?
The IUPAC name of (2S)-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-2-[(E)-2-phenylethenyl]piperidine (CID 11155609) is (2S)-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-2-[(E)-2-phenylethenyl]piperidine.
What is the SMILES notation for (2S)-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-2-[(E)-2-phenylethenyl]piperidine?
The canonical SMILES for (2S)-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-2-[(E)-2-phenylethenyl]piperidine is O=S(=O)(N1CCCC[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]piperidine?
The InChIKey is NTLWOJUWOFWSCX-LXKVQUBZSA-N. The full InChI is InChI=1S/C17H16F9NO2S/c18-14(19,16(22,23)24)15(20,21)17(25,26)30(28,29)27-11-5-4-8-13(27)10-9-12-6-2-1-3-7-12/h1-3,6-7,9-10,13H,4-5,8,11H2/b10-9+/t13-/m0/s1.
What are the key properties of (2S)-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-2-[(E)-2-phenylethenyl]piperidine?
(2S)-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-2-[(E)-2-phenylethenyl]piperidine has a molecular weight of 469.37 g/mol, XLogP of 5.31, 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]piperidine is sourced from PubChem (CID 11155609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).