[3-[1-[(E)-hex-1-enyl]piperidine-4-carbonyl]phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate

C24H24F5NO4S — CID 23499246

About [3-[1-[(E)-hex-1-enyl]piperidine-4-carbonyl]phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate

[3-[1-[(E)-hex-1-enyl]piperidine-4-carbonyl]phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate (PubChem CID 23499246) has the molecular formula C24H24F5NO4S and a molecular weight of 517.52 g/mol. Its IUPAC name is [3-[1-[(E)-hex-1-enyl]piperidine-4-carbonyl]phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate.

Molecular Properties

• Compound Name: [3-[1-[(E)-hex-1-enyl]piperidine-4-carbonyl]phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
• PubChem CID: 23499246
• Molecular Formula: C24H24F5NO4S
• Molecular Weight: 517.52 g/mol
• Exact Mass: 517.13
• IUPAC Name: [3-[1-[(E)-hex-1-enyl]piperidine-4-carbonyl]phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
• SMILES: CCCC/C=C/N1CCC(C(=O)c2cccc(OS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)c2)CC1
• InChI: InChI=1S/C24H24F5NO4S/c1-2-3-4-5-11-30-12-9-15(10-13-30)23(31)16-7-6-8-17(14-16)34-35(32,33)24-21(28)19(26)18(25)20(27)22(24)29/h5-8,11,14-15H,2-4,9-10,12-13H2,1H3/b11-5+
• InChIKey: OHMAMXHOJKMDNN-VZUCSPMQSA-N
• XLogP: 5.75
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.52
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[1-[(E)-hex-1-enyl]piperidine-4-carbonyl]phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate?

The IUPAC name of [3-[1-[(E)-hex-1-enyl]piperidine-4-carbonyl]phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate (CID 23499246) is [3-[1-[(E)-hex-1-enyl]piperidine-4-carbonyl]phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate.

What is the SMILES notation for [3-[1-[(E)-hex-1-enyl]piperidine-4-carbonyl]phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate?

The canonical SMILES for [3-[1-[(E)-hex-1-enyl]piperidine-4-carbonyl]phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate is CCCC/C=C/N1CCC(C(=O)c2cccc(OS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)c2)CC1.

What is the InChIKey of [3-[1-[(E)-hex-1-enyl]piperidine-4-carbonyl]phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate?

The InChIKey is OHMAMXHOJKMDNN-VZUCSPMQSA-N. The full InChI is InChI=1S/C24H24F5NO4S/c1-2-3-4-5-11-30-12-9-15(10-13-30)23(31)16-7-6-8-17(14-16)34-35(32,33)24-21(28)19(26)18(25)20(27)22(24)29/h5-8,11,14-15H,2-4,9-10,12-13H2,1H3/b11-5+.

What are the key properties of [3-[1-[(E)-hex-1-enyl]piperidine-4-carbonyl]phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate?

[3-[1-[(E)-hex-1-enyl]piperidine-4-carbonyl]phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate has a molecular weight of 517.52 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-[(E)-hex-1-enyl]piperidine-4-carbonyl]phenyl] 2,3,4,5,6-pentafluorobenzenesulfonate is sourced from PubChem (CID 23499246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).