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

C11H16F5O2S- — CID 154371919

IUPAC2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate
SMILESCCCCC(SCCCC(F)(F)C(F)(F)F)C(=O)[O-]
InChIInChI=1S/C11H17F5O2S/c1-2-3-5-8(9(17)18)19-7-4-6-10(12,13)11(14,15)16/h8H,2-7H2,1H3,(H,17,18)/p-1
InChIKeySZYVWFWOBDUMMY-UHFFFAOYSA-M
MW307.30 g/mol
LogP3.01
Rot. Bonds9

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

2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate (PubChem CID 154371919) has the molecular formula C11H16F5O2S- and a molecular weight of 307.30 g/mol. Its IUPAC name is 2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate.

Molecular Properties

Compound Name2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate
PubChem CID154371919
Molecular FormulaC11H16F5O2S-
Molecular Weight307.30 g/mol
Exact Mass307.08
IUPAC Name2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate
SMILESCCCCC(SCCCC(F)(F)C(F)(F)F)C(=O)[O-]
InChIInChI=1S/C11H17F5O2S/c1-2-3-5-8(9(17)18)19-7-4-6-10(12,13)11(14,15)16/h8H,2-7H2,1H3,(H,17,18)/p-1
InChIKeySZYVWFWOBDUMMY-UHFFFAOYSA-M
XLogP3.01
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 53.01
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 2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate?
The IUPAC name of 2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate (CID 154371919) is 2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate.
What is the SMILES notation for 2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate?
The canonical SMILES for 2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate is CCCCC(SCCCC(F)(F)C(F)(F)F)C(=O)[O-].
What is the InChIKey of 2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate?
The InChIKey is SZYVWFWOBDUMMY-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H17F5O2S/c1-2-3-5-8(9(17)18)19-7-4-6-10(12,13)11(14,15)16/h8H,2-7H2,1H3,(H,17,18)/p-1.
What are the key properties of 2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate?
2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate has a molecular weight of 307.30 g/mol, XLogP of 3.01, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate is sourced from PubChem (CID 154371919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).