O-ethyl 5,5,5-trifluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)pentanethioate

C11H14F8O3S2 — CID 141299485

IUPACO-ethyl 5,5,5-trifluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)pentanethioate
SMILESCCOC(=S)C(CCC(F)(F)F)S(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C11H14F8O3S2/c1-2-22-8(23)7(3-4-10(14,15)16)24(20,21)6-5-9(12,13)11(17,18)19/h7H,2-6H2,1H3
InChIKeyWFZMPJBTKBKZJT-UHFFFAOYSA-N
MW410.35 g/mol
LogP4.06
Rot. Bonds8

About O-ethyl 5,5,5-trifluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)pentanethioate

O-ethyl 5,5,5-trifluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)pentanethioate (PubChem CID 141299485) has the molecular formula C11H14F8O3S2 and a molecular weight of 410.35 g/mol. Its IUPAC name is O-ethyl 5,5,5-trifluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)pentanethioate.

Molecular Properties

Compound NameO-ethyl 5,5,5-trifluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)pentanethioate
PubChem CID141299485
Molecular FormulaC11H14F8O3S2
Molecular Weight410.35 g/mol
Exact Mass410.03
IUPAC NameO-ethyl 5,5,5-trifluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)pentanethioate
SMILESCCOC(=S)C(CCC(F)(F)F)S(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C11H14F8O3S2/c1-2-22-8(23)7(3-4-10(14,15)16)24(20,21)6-5-9(12,13)11(17,18)19/h7H,2-6H2,1H3
InChIKeyWFZMPJBTKBKZJT-UHFFFAOYSA-N
XLogP4.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-ethyl 5,5,5-trifluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)pentanethioate?
The IUPAC name of O-ethyl 5,5,5-trifluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)pentanethioate (CID 141299485) is O-ethyl 5,5,5-trifluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)pentanethioate.
What is the SMILES notation for O-ethyl 5,5,5-trifluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)pentanethioate?
The canonical SMILES for O-ethyl 5,5,5-trifluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)pentanethioate is CCOC(=S)C(CCC(F)(F)F)S(=O)(=O)CCC(F)(F)C(F)(F)F.
What is the InChIKey of O-ethyl 5,5,5-trifluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)pentanethioate?
The InChIKey is WFZMPJBTKBKZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F8O3S2/c1-2-22-8(23)7(3-4-10(14,15)16)24(20,21)6-5-9(12,13)11(17,18)19/h7H,2-6H2,1H3.
What are the key properties of O-ethyl 5,5,5-trifluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)pentanethioate?
O-ethyl 5,5,5-trifluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)pentanethioate has a molecular weight of 410.35 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 5,5,5-trifluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)pentanethioate is sourced from PubChem (CID 141299485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).