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

C13H19F7O2S — CID 87339738

IUPACtert-butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)propanoate
SMILESCC(SCCCC(F)(F)C(F)(F)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C13H19F7O2S/c1-8(9(21)22-10(2,3)4)23-7-5-6-11(14,15)12(16,17)13(18,19)20/h8H,5-7H2,1-4H3
InChIKeyKNPOGTNRQHDZRZ-UHFFFAOYSA-N
MW372.35 g/mol
LogP5.06
Rot. Bonds7

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

tert-butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)propanoate (PubChem CID 87339738) has the molecular formula C13H19F7O2S and a molecular weight of 372.35 g/mol. Its IUPAC name is tert-butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)propanoate
PubChem CID87339738
Molecular FormulaC13H19F7O2S
Molecular Weight372.35 g/mol
Exact Mass372.10
IUPAC Nametert-butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)propanoate
SMILESCC(SCCCC(F)(F)C(F)(F)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C13H19F7O2S/c1-8(9(21)22-10(2,3)4)23-7-5-6-11(14,15)12(16,17)13(18,19)20/h8H,5-7H2,1-4H3
InChIKeyKNPOGTNRQHDZRZ-UHFFFAOYSA-N
XLogP5.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.35
LogP ≤ 55.06
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

Tert-butyl 2-(6,6,7,7,7-pentafluoroheptylsulfanyl)propanoate
CID 87339704
Tert-butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoate
CID 87339779
Tert-butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate
CID 87339784
Tert-butyl 2-(4,4-difluoropentylsulfanyl)propanoate
CID 87339805
2-Methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)propanoate
CID 87339857
Ethyl 2-(6,6-difluorohexylsulfanyl)propanoate
CID 87339864
Tert-butyl 2-(6,6-difluorohexylsulfanyl)pentanoate
CID 87339932
Tert-butyl 2-(4,4-difluorohexylsulfanyl)propanoate
CID 87339994
Tert-butyl 3-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)butanoate
CID 87339998
Propyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)propanoate
CID 87340022
Tert-butyl 2-(4,4-difluorohexylsulfanyl)-3-methylbutanoate
CID 87340039
Methyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)propanoate
CID 87340066

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)propanoate?
The IUPAC name of tert-butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)propanoate (CID 87339738) is tert-butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)propanoate.
What is the SMILES notation for tert-butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)propanoate?
The canonical SMILES for tert-butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)propanoate is CC(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)propanoate?
The InChIKey is KNPOGTNRQHDZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F7O2S/c1-8(9(21)22-10(2,3)4)23-7-5-6-11(14,15)12(16,17)13(18,19)20/h8H,5-7H2,1-4H3.
What are the key properties of tert-butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)propanoate?
tert-butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)propanoate has a molecular weight of 372.35 g/mol, XLogP of 5.06, 7 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)propanoate is sourced from PubChem (CID 87339738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).