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

C18H24F2O4S — CID 163297687

IUPAC[5-(benzenesulfonyl)-5,5-difluoropentyl] cyclohexanecarboxylate
SMILESO=C(OCCCCC(F)(F)S(=O)(=O)c1ccccc1)C1CCCCC1
InChIInChI=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
InChIKeyYYAKYUCANPQWMO-UHFFFAOYSA-N
MW374.45 g/mol
LogP4.35
Rot. Bonds8

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 CID163297687
Molecular FormulaC18H24F2O4S
Molecular Weight374.45 g/mol
Exact Mass374.14
IUPAC Name[5-(benzenesulfonyl)-5,5-difluoropentyl] cyclohexanecarboxylate
SMILESO=C(OCCCCC(F)(F)S(=O)(=O)c1ccccc1)C1CCCCC1
InChIInChI=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
InChIKeyYYAKYUCANPQWMO-UHFFFAOYSA-N
XLogP4.35
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).