propyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate

C14H23F5O2S — CID 87341851

IUPACpropyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate
SMILESCCCCC(SCCCC(F)(F)C(F)(F)F)C(=O)OCCC
InChIInChI=1S/C14H23F5O2S/c1-3-5-7-11(12(20)21-9-4-2)22-10-6-8-13(15,16)14(17,18)19/h11H,3-10H2,1-2H3
InChIKeyHBWOHVHTPAEDNN-UHFFFAOYSA-N
MW350.39 g/mol
LogP5.21
Rot. Bonds11

About propyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate

propyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate (PubChem CID 87341851) has the molecular formula C14H23F5O2S and a molecular weight of 350.39 g/mol. Its IUPAC name is propyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate.

Molecular Properties

Compound Namepropyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate
PubChem CID87341851
Molecular FormulaC14H23F5O2S
Molecular Weight350.39 g/mol
Exact Mass350.13
IUPAC Namepropyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate
SMILESCCCCC(SCCCC(F)(F)C(F)(F)F)C(=O)OCCC
InChIInChI=1S/C14H23F5O2S/c1-3-5-7-11(12(20)21-9-4-2)22-10-6-8-13(15,16)14(17,18)19/h11H,3-10H2,1-2H3
InChIKeyHBWOHVHTPAEDNN-UHFFFAOYSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.39
LogP ≤ 55.21
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

butyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
CID 87341290
butyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87341496
propyl 2-(4,4-difluorohexylsulfanyl)heptanoate
CID 87340814
butyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
CID 87340032
2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate
CID 154371919
methyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate
CID 87340550
ethyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342162
propyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
CID 87339916
2-methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)hexanoate
CID 87342007
2-(5,5,6,6,6-pentafluorohexylsulfanyl)hexanoic acid
CID 87340824
2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoate
CID 87340048
butyl 2-(4,4-difluoropentylsulfanyl)heptanoate
CID 87342264

Frequently Asked Questions

What is the IUPAC name of propyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate?
The IUPAC name of propyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate (CID 87341851) is propyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate.
What is the SMILES notation for propyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate?
The canonical SMILES for propyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate is CCCCC(SCCCC(F)(F)C(F)(F)F)C(=O)OCCC.
What is the InChIKey of propyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate?
The InChIKey is HBWOHVHTPAEDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F5O2S/c1-3-5-7-11(12(20)21-9-4-2)22-10-6-8-13(15,16)14(17,18)19/h11H,3-10H2,1-2H3.
What are the key properties of propyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate?
propyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate has a molecular weight of 350.39 g/mol, XLogP of 5.21, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate is sourced from PubChem (CID 87341851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).