tert-butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate

C16H25F7O2S — CID 87339784

IUPACtert-butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate
SMILESCCCCC(SCCCC(F)(F)C(F)(F)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C16H25F7O2S/c1-5-6-8-11(12(24)25-13(2,3)4)26-10-7-9-14(17,18)15(19,20)16(21,22)23/h11H,5-10H2,1-4H3
InChIKeyARUOKYHJCRPWCZ-UHFFFAOYSA-N
MW414.43 g/mol
LogP6.23
Rot. Bonds10

About tert-butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate

tert-butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate (PubChem CID 87339784) has the molecular formula C16H25F7O2S and a molecular weight of 414.43 g/mol. Its IUPAC name is tert-butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate.

Molecular Properties

Compound Nametert-butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate
PubChem CID87339784
Molecular FormulaC16H25F7O2S
Molecular Weight414.43 g/mol
Exact Mass414.15
IUPAC Nametert-butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate
SMILESCCCCC(SCCCC(F)(F)C(F)(F)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C16H25F7O2S/c1-5-6-8-11(12(24)25-13(2,3)4)26-10-7-9-14(17,18)15(19,20)16(21,22)23/h11H,5-10H2,1-4H3
InChIKeyARUOKYHJCRPWCZ-UHFFFAOYSA-N
XLogP6.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.43
LogP ≤ 56.23
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-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate?
The IUPAC name of tert-butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate (CID 87339784) is tert-butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate.
What is the SMILES notation for tert-butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate?
The canonical SMILES for tert-butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate is CCCCC(SCCCC(F)(F)C(F)(F)C(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate?
The InChIKey is ARUOKYHJCRPWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F7O2S/c1-5-6-8-11(12(24)25-13(2,3)4)26-10-7-9-14(17,18)15(19,20)16(21,22)23/h11H,5-10H2,1-4H3.
What are the key properties of tert-butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate?
tert-butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate has a molecular weight of 414.43 g/mol, XLogP of 6.23, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate is sourced from PubChem (CID 87339784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).