2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid

C9H14F4O2S — CID 87342304

IUPAC2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid
SMILESCCC(SCCCC(F)(F)C(F)F)C(=O)O
InChIInChI=1S/C9H14F4O2S/c1-2-6(7(14)15)16-5-3-4-9(12,13)8(10)11/h6,8H,2-5H2,1H3,(H,14,15)
InChIKeyPDQRWDCKDZFXCA-UHFFFAOYSA-N
MW262.27 g/mol
LogP3.26
Rot. Bonds8

About 2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid

2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid (PubChem CID 87342304) has the molecular formula C9H14F4O2S and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid
PubChem CID87342304
Molecular FormulaC9H14F4O2S
Molecular Weight262.27 g/mol
Exact Mass262.07
IUPAC Name2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid
SMILESCCC(SCCCC(F)(F)C(F)F)C(=O)O
InChIInChI=1S/C9H14F4O2S/c1-2-6(7(14)15)16-5-3-4-9(12,13)8(10)11/h6,8H,2-5H2,1H3,(H,14,15)
InChIKeyPDQRWDCKDZFXCA-UHFFFAOYSA-N
XLogP3.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-tetrafluoropentylsulfanyl)butanoic acid?
The IUPAC name of 2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid (CID 87342304) is 2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid.
What is the SMILES notation for 2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid?
The canonical SMILES for 2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid is CCC(SCCCC(F)(F)C(F)F)C(=O)O.
What is the InChIKey of 2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid?
The InChIKey is PDQRWDCKDZFXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F4O2S/c1-2-6(7(14)15)16-5-3-4-9(12,13)8(10)11/h6,8H,2-5H2,1H3,(H,14,15).
What are the key properties of 2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid?
2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid has a molecular weight of 262.27 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid is sourced from PubChem (CID 87342304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).