propyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)propanoate

C13H17F9O2S — CID 87340022

IUPACpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)propanoate
SMILESCCCOC(=O)C(C)SCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H17F9O2S/c1-3-6-24-9(23)8(2)25-7-4-5-10(14,15)11(16,17)12(18,19)13(20,21)22/h8H,3-7H2,1-2H3
InChIKeyFMKGJHRRVCVNPX-UHFFFAOYSA-N
MW408.33 g/mol
LogP5.31
Rot. Bonds10

About propyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)propanoate

propyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)propanoate (PubChem CID 87340022) has the molecular formula C13H17F9O2S and a molecular weight of 408.33 g/mol. Its IUPAC name is propyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)propanoate.

Molecular Properties

Compound Namepropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)propanoate
PubChem CID87340022
Molecular FormulaC13H17F9O2S
Molecular Weight408.33 g/mol
Exact Mass408.08
IUPAC Namepropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)propanoate
SMILESCCCOC(=O)C(C)SCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H17F9O2S/c1-3-6-24-9(23)8(2)25-7-4-5-10(14,15)11(16,17)12(18,19)13(20,21)22/h8H,3-7H2,1-2H3
InChIKeyFMKGJHRRVCVNPX-UHFFFAOYSA-N
XLogP5.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.33
LogP ≤ 55.31
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 propyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)propanoate?
The IUPAC name of propyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)propanoate (CID 87340022) is propyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)propanoate.
What is the SMILES notation for propyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)propanoate?
The canonical SMILES for propyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)propanoate is CCCOC(=O)C(C)SCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of propyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)propanoate?
The InChIKey is FMKGJHRRVCVNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F9O2S/c1-3-6-24-9(23)8(2)25-7-4-5-10(14,15)11(16,17)12(18,19)13(20,21)22/h8H,3-7H2,1-2H3.
What are the key properties of propyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)propanoate?
propyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)propanoate has a molecular weight of 408.33 g/mol, XLogP of 5.31, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)propanoate is sourced from PubChem (CID 87340022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).