2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoic acid

C11H17F5O2S — CID 87339917

IUPAC2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoic acid
SMILESCCCC(SCCCC(F)(F)C(F)C(F)F)C(=O)O
InChIInChI=1S/C11H17F5O2S/c1-2-4-7(10(17)18)19-6-3-5-11(15,16)8(12)9(13)14/h7-9H,2-6H2,1H3,(H,17,18)
InChIKeyWZALNTNKKABWDR-UHFFFAOYSA-N
MW308.31 g/mol
LogP3.99
Rot. Bonds10

About 2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoic acid

2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoic acid (PubChem CID 87339917) has the molecular formula C11H17F5O2S and a molecular weight of 308.31 g/mol. Its IUPAC name is 2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoic acid.

Molecular Properties

Compound Name2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoic acid
PubChem CID87339917
Molecular FormulaC11H17F5O2S
Molecular Weight308.31 g/mol
Exact Mass308.09
IUPAC Name2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoic acid
SMILESCCCC(SCCCC(F)(F)C(F)C(F)F)C(=O)O
InChIInChI=1S/C11H17F5O2S/c1-2-4-7(10(17)18)19-6-3-5-11(15,16)8(12)9(13)14/h7-9H,2-6H2,1H3,(H,17,18)
InChIKeyWZALNTNKKABWDR-UHFFFAOYSA-N
XLogP3.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoic acid?
The IUPAC name of 2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoic acid (CID 87339917) is 2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoic acid.
What is the SMILES notation for 2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoic acid?
The canonical SMILES for 2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoic acid is CCCC(SCCCC(F)(F)C(F)C(F)F)C(=O)O.
What is the InChIKey of 2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoic acid?
The InChIKey is WZALNTNKKABWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F5O2S/c1-2-4-7(10(17)18)19-6-3-5-11(15,16)8(12)9(13)14/h7-9H,2-6H2,1H3,(H,17,18).
What are the key properties of 2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoic acid?
2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoic acid has a molecular weight of 308.31 g/mol, XLogP of 3.99, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoic acid is sourced from PubChem (CID 87339917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).