[5-(benzenesulfonyl)-5,5-difluoropentyl] cyclohexanecarboxylate

C₁₈H₂₄F₂O₄S — CID 163297687

About [5-(benzenesulfonyl)-5,5-difluoropentyl] cyclohexanecarboxylate

[5-(benzenesulfonyl)-5,5-difluoropentyl] cyclohexanecarboxylate (PubChem CID 163297687) has the molecular formula C₁₈H₂₄F₂O₄S and a molecular weight of 374.45 g/mol. Its IUPAC name is [5-(benzenesulfonyl)-5,5-difluoropentyl] cyclohexanecarboxylate.

Molecular Properties

• Compound Name: [5-(benzenesulfonyl)-5,5-difluoropentyl] cyclohexanecarboxylate
• PubChem CID: 163297687
• Molecular Formula: C₁₈H₂₄F₂O₄S
• Molecular Weight: 374.45 g/mol
• Exact Mass: 374.14
• IUPAC Name: [5-(benzenesulfonyl)-5,5-difluoropentyl] cyclohexanecarboxylate
• SMILES: O=C(OCCCCC(F)(F)S(=O)(=O)c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C18H24F2O4S/c19-18(20,25(22,23)16-11-5-2-6-12-16)13-7-8-14-24-17(21)15-9-3-1-4-10-15/h2,5-6,11-12,15H,1,3-4,7-10,13-14H2
• InChIKey: YYAKYUCANPQWMO-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.45
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(benzenesulfonyl)-5,5-difluoropentyl] cyclohexanecarboxylate?

The IUPAC name of [5-(benzenesulfonyl)-5,5-difluoropentyl] cyclohexanecarboxylate (CID 163297687) is [5-(benzenesulfonyl)-5,5-difluoropentyl] cyclohexanecarboxylate.

What is the SMILES notation for [5-(benzenesulfonyl)-5,5-difluoropentyl] cyclohexanecarboxylate?

The canonical SMILES for [5-(benzenesulfonyl)-5,5-difluoropentyl] cyclohexanecarboxylate is O=C(OCCCCC(F)(F)S(=O)(=O)c1ccccc1)C1CCCCC1.

What is the InChIKey of [5-(benzenesulfonyl)-5,5-difluoropentyl] cyclohexanecarboxylate?

The InChIKey is YYAKYUCANPQWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2O4S/c19-18(20,25(22,23)16-11-5-2-6-12-16)13-7-8-14-24-17(21)15-9-3-1-4-10-15/h2,5-6,11-12,15H,1,3-4,7-10,13-14H2.

What are the key properties of [5-(benzenesulfonyl)-5,5-difluoropentyl] cyclohexanecarboxylate?

[5-(benzenesulfonyl)-5,5-difluoropentyl] cyclohexanecarboxylate has a molecular weight of 374.45 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(benzenesulfonyl)-5,5-difluoropentyl] cyclohexanecarboxylate is sourced from PubChem (CID 163297687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163297687 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.