propyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)hexanoate

C13H21F5O2S — CID 87339777

IUPACpropyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)hexanoate
SMILESCCCCC(SCCC(F)(F)C(F)(F)F)C(=O)OCCC
InChIInChI=1S/C13H21F5O2S/c1-3-5-6-10(11(19)20-8-4-2)21-9-7-12(14,15)13(16,17)18/h10H,3-9H2,1-2H3
InChIKeyVKWAQVSVVNSQJD-UHFFFAOYSA-N
MW336.37 g/mol
LogP4.82
Rot. Bonds10

About propyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)hexanoate

propyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)hexanoate (PubChem CID 87339777) has the molecular formula C13H21F5O2S and a molecular weight of 336.37 g/mol. Its IUPAC name is propyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)hexanoate.

Molecular Properties

Compound Namepropyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)hexanoate
PubChem CID87339777
Molecular FormulaC13H21F5O2S
Molecular Weight336.37 g/mol
Exact Mass336.12
IUPAC Namepropyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)hexanoate
SMILESCCCCC(SCCC(F)(F)C(F)(F)F)C(=O)OCCC
InChIInChI=1S/C13H21F5O2S/c1-3-5-6-10(11(19)20-8-4-2)21-9-7-12(14,15)13(16,17)18/h10H,3-9H2,1-2H3
InChIKeyVKWAQVSVVNSQJD-UHFFFAOYSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)hexanoate?
The IUPAC name of propyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)hexanoate (CID 87339777) is propyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)hexanoate.
What is the SMILES notation for propyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)hexanoate?
The canonical SMILES for propyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)hexanoate is CCCCC(SCCC(F)(F)C(F)(F)F)C(=O)OCCC.
What is the InChIKey of propyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)hexanoate?
The InChIKey is VKWAQVSVVNSQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F5O2S/c1-3-5-6-10(11(19)20-8-4-2)21-9-7-12(14,15)13(16,17)18/h10H,3-9H2,1-2H3.
What are the key properties of propyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)hexanoate?
propyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)hexanoate has a molecular weight of 336.37 g/mol, XLogP of 4.82, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)hexanoate is sourced from PubChem (CID 87339777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).