(5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) cyclohexanecarboxylate

C14H22F4O4S — CID 58260932

IUPAC(5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) cyclohexanecarboxylate
SMILESCS(=O)(=O)C(F)(F)C(F)(F)CCCCOC(=O)C1CCCCC1
InChIInChI=1S/C14H22F4O4S/c1-23(20,21)14(17,18)13(15,16)9-5-6-10-22-12(19)11-7-3-2-4-8-11/h11H,2-10H2,1H3
InChIKeyUCNYONBQZSKUAB-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.55
Rot. Bonds8

About (5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) cyclohexanecarboxylate

(5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) cyclohexanecarboxylate (PubChem CID 58260932) has the molecular formula C14H22F4O4S and a molecular weight of 362.39 g/mol. Its IUPAC name is (5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) cyclohexanecarboxylate.

Molecular Properties

Compound Name(5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) cyclohexanecarboxylate
PubChem CID58260932
Molecular FormulaC14H22F4O4S
Molecular Weight362.39 g/mol
Exact Mass362.12
IUPAC Name(5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) cyclohexanecarboxylate
SMILESCS(=O)(=O)C(F)(F)C(F)(F)CCCCOC(=O)C1CCCCC1
InChIInChI=1S/C14H22F4O4S/c1-23(20,21)14(17,18)13(15,16)9-5-6-10-22-12(19)11-7-3-2-4-8-11/h11H,2-10H2,1H3
InChIKeyUCNYONBQZSKUAB-UHFFFAOYSA-N
XLogP3.55
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) cyclohexanecarboxylate?
The IUPAC name of (5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) cyclohexanecarboxylate (CID 58260932) is (5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) cyclohexanecarboxylate.
What is the SMILES notation for (5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) cyclohexanecarboxylate?
The canonical SMILES for (5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) cyclohexanecarboxylate is CS(=O)(=O)C(F)(F)C(F)(F)CCCCOC(=O)C1CCCCC1.
What is the InChIKey of (5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) cyclohexanecarboxylate?
The InChIKey is UCNYONBQZSKUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F4O4S/c1-23(20,21)14(17,18)13(15,16)9-5-6-10-22-12(19)11-7-3-2-4-8-11/h11H,2-10H2,1H3.
What are the key properties of (5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) cyclohexanecarboxylate?
(5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) cyclohexanecarboxylate has a molecular weight of 362.39 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) cyclohexanecarboxylate is sourced from PubChem (CID 58260932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).