tert-butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoate

C16H27F5O2S — CID 87339779

IUPACtert-butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoate
SMILESCCCCC(SCCCCC(F)(F)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C16H27F5O2S/c1-5-6-9-12(13(22)23-14(2,3)4)24-11-8-7-10-15(17,18)16(19,20)21/h12H,5-11H2,1-4H3
InChIKeyUTUXLIOJPIIWNN-UHFFFAOYSA-N
MW378.45 g/mol
LogP5.99
Rot. Bonds10

About tert-butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoate

tert-butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoate (PubChem CID 87339779) has the molecular formula C16H27F5O2S and a molecular weight of 378.45 g/mol. Its IUPAC name is tert-butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoate.

Molecular Properties

Compound Nametert-butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoate
PubChem CID87339779
Molecular FormulaC16H27F5O2S
Molecular Weight378.45 g/mol
Exact Mass378.17
IUPAC Nametert-butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoate
SMILESCCCCC(SCCCCC(F)(F)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C16H27F5O2S/c1-5-6-9-12(13(22)23-14(2,3)4)24-11-8-7-10-15(17,18)16(19,20)21/h12H,5-11H2,1-4H3
InChIKeyUTUXLIOJPIIWNN-UHFFFAOYSA-N
XLogP5.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.45
LogP ≤ 55.99
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoate?
The IUPAC name of tert-butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoate (CID 87339779) is tert-butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoate.
What is the SMILES notation for tert-butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoate?
The canonical SMILES for tert-butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoate is CCCCC(SCCCCC(F)(F)C(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoate?
The InChIKey is UTUXLIOJPIIWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F5O2S/c1-5-6-9-12(13(22)23-14(2,3)4)24-11-8-7-10-15(17,18)16(19,20)21/h12H,5-11H2,1-4H3.
What are the key properties of tert-butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoate?
tert-butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoate has a molecular weight of 378.45 g/mol, XLogP of 5.99, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoate is sourced from PubChem (CID 87339779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).