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

C14H22F4O2S — CID 143927090

IUPAC(5,5,6,6-tetrafluoro-6-methylsulfanylhexyl) cyclohexanecarboxylate
SMILESCSC(F)(F)C(F)(F)CCCCOC(=O)C1CCCCC1
InChIInChI=1S/C14H22F4O2S/c1-21-14(17,18)13(15,16)9-5-6-10-20-12(19)11-7-3-2-4-8-11/h11H,2-10H2,1H3
InChIKeyYQQOMFUBDJYKCY-UHFFFAOYSA-N
MW330.39 g/mol
LogP4.87
Rot. Bonds8

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

(5,5,6,6-tetrafluoro-6-methylsulfanylhexyl) cyclohexanecarboxylate (PubChem CID 143927090) has the molecular formula C14H22F4O2S and a molecular weight of 330.39 g/mol. Its IUPAC name is (5,5,6,6-tetrafluoro-6-methylsulfanylhexyl) cyclohexanecarboxylate.

Molecular Properties

Compound Name(5,5,6,6-tetrafluoro-6-methylsulfanylhexyl) cyclohexanecarboxylate
PubChem CID143927090
Molecular FormulaC14H22F4O2S
Molecular Weight330.39 g/mol
Exact Mass330.13
IUPAC Name(5,5,6,6-tetrafluoro-6-methylsulfanylhexyl) cyclohexanecarboxylate
SMILESCSC(F)(F)C(F)(F)CCCCOC(=O)C1CCCCC1
InChIInChI=1S/C14H22F4O2S/c1-21-14(17,18)13(15,16)9-5-6-10-20-12(19)11-7-3-2-4-8-11/h11H,2-10H2,1H3
InChIKeyYQQOMFUBDJYKCY-UHFFFAOYSA-N
XLogP4.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-oxo-1-(trifluoromethylsulfanyl)cyclohexane-1-carboxylate
CID 177855292
(5,5,6,6-Tetrafluoro-6-methylsulfonylhexyl) 4-methylcyclohexane-1-carboxylate
CID 58260920
(5,5,6,6-Tetrafluoro-6-methylsulfonylhexyl) cyclohexanecarboxylate
CID 58260932
5,5-Difluorohexyl cyclohexanecarboxylate
CID 58568282
5,5,6,6-Tetrafluorohexyl cyclohexanecarboxylate
CID 58568327
4,4,5,5-Tetrafluorohexyl cyclohexanecarboxylate
CID 58568343
5,5,6,6-Tetrafluoroheptyl cyclohexanecarboxylate
CID 58568348
6,6-Difluoroheptyl cyclohexanecarboxylate
CID 58568368
5,5,6,6-Tetrafluoroheptyl 2-cyclohexylacetate
CID 58568377
3,3,4,4-Tetrafluoropentyl cyclohexanecarboxylate
CID 58568388
Ethyl 1-(tert-butylsulfanylmethyl)-4,4-difluorocyclohexane-1-carboxylate
CID 58814859
(2,2-Difluoro-2-methylsulfonylethyl) cyclohexanecarboxylate
CID 59360509

Frequently Asked Questions

What is the IUPAC name of (5,5,6,6-tetrafluoro-6-methylsulfanylhexyl) cyclohexanecarboxylate?
The IUPAC name of (5,5,6,6-tetrafluoro-6-methylsulfanylhexyl) cyclohexanecarboxylate (CID 143927090) is (5,5,6,6-tetrafluoro-6-methylsulfanylhexyl) cyclohexanecarboxylate.
What is the SMILES notation for (5,5,6,6-tetrafluoro-6-methylsulfanylhexyl) cyclohexanecarboxylate?
The canonical SMILES for (5,5,6,6-tetrafluoro-6-methylsulfanylhexyl) cyclohexanecarboxylate is CSC(F)(F)C(F)(F)CCCCOC(=O)C1CCCCC1.
What is the InChIKey of (5,5,6,6-tetrafluoro-6-methylsulfanylhexyl) cyclohexanecarboxylate?
The InChIKey is YQQOMFUBDJYKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F4O2S/c1-21-14(17,18)13(15,16)9-5-6-10-20-12(19)11-7-3-2-4-8-11/h11H,2-10H2,1H3.
What are the key properties of (5,5,6,6-tetrafluoro-6-methylsulfanylhexyl) cyclohexanecarboxylate?
(5,5,6,6-tetrafluoro-6-methylsulfanylhexyl) cyclohexanecarboxylate has a molecular weight of 330.39 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5,6,6-tetrafluoro-6-methylsulfanylhexyl) cyclohexanecarboxylate is sourced from PubChem (CID 143927090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).