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

C13H20F4O4S — CID 58260956

IUPAC(5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) cyclopentanecarboxylate
SMILESCS(=O)(=O)C(F)(F)C(F)(F)CCCCOC(=O)C1CCCC1
InChIInChI=1S/C13H20F4O4S/c1-22(19,20)13(16,17)12(14,15)8-4-5-9-21-11(18)10-6-2-3-7-10/h10H,2-9H2,1H3
InChIKeyFDEHQAKWNQYIQU-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.16
Rot. Bonds8

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

(5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) cyclopentanecarboxylate (PubChem CID 58260956) has the molecular formula C13H20F4O4S and a molecular weight of 348.36 g/mol. Its IUPAC name is (5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) cyclopentanecarboxylate.

Molecular Properties

Compound Name(5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) cyclopentanecarboxylate
PubChem CID58260956
Molecular FormulaC13H20F4O4S
Molecular Weight348.36 g/mol
Exact Mass348.10
IUPAC Name(5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) cyclopentanecarboxylate
SMILESCS(=O)(=O)C(F)(F)C(F)(F)CCCCOC(=O)C1CCCC1
InChIInChI=1S/C13H20F4O4S/c1-22(19,20)13(16,17)12(14,15)8-4-5-9-21-11(18)10-6-2-3-7-10/h10H,2-9H2,1H3
InChIKeyFDEHQAKWNQYIQU-UHFFFAOYSA-N
XLogP3.16
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.16
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'}

Analyze (5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) cyclopentanecarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Cyclopentanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 57603511
Methyl 5,5,6,6,6-pentafluoro-2-(3,3,4,4,5,5,5-heptafluoropentylsulfonyl)-2-methylhexanoate
CID 57788366
Methyl 5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)hexanoate
CID 57788368
Methyl 5,5,6,6,6-pentafluoro-2-propyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
CID 57788372
Methyl 5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
CID 57788395
Ethyl 5,5,6,6,6-pentafluoro-2-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
CID 57788415
Methyl 2-ethyl-5,5,6,6,6-pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
CID 57788421
Methyl 6,6,6-trifluoro-2-methyl-2-(3,3,3-trifluoropropylsulfonyl)hexanoate
CID 57788430
4-(Cyclopentanecarbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 57793624
4-(Cyclopentanecarbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 57793625
CID 58195751
CID 58195751
4,4-Bis(trifluoromethylsulfonyl)butan-2-yl cyclopentanecarboxylate
CID 58195752

Frequently Asked Questions

What is the IUPAC name of (5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) cyclopentanecarboxylate?
The IUPAC name of (5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) cyclopentanecarboxylate (CID 58260956) is (5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) cyclopentanecarboxylate.
What is the SMILES notation for (5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) cyclopentanecarboxylate?
The canonical SMILES for (5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) cyclopentanecarboxylate is CS(=O)(=O)C(F)(F)C(F)(F)CCCCOC(=O)C1CCCC1.
What is the InChIKey of (5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) cyclopentanecarboxylate?
The InChIKey is FDEHQAKWNQYIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F4O4S/c1-22(19,20)13(16,17)12(14,15)8-4-5-9-21-11(18)10-6-2-3-7-10/h10H,2-9H2,1H3.
What are the key properties of (5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) cyclopentanecarboxylate?
(5,5,6,6-tetrafluoro-6-methylsulfonylhexyl) cyclopentanecarboxylate has a molecular weight of 348.36 g/mol, XLogP of 3.16, 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) cyclopentanecarboxylate is sourced from PubChem (CID 58260956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).