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

C11H15F7O2S — CID 87339898

IUPAC2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)pentanoic acid
SMILESCCCC(SCCCC(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C11H15F7O2S/c1-2-4-7(8(19)20)21-6-3-5-9(12,13)10(14,15)11(16,17)18/h7H,2-6H2,1H3,(H,19,20)
InChIKeyXHKDLIVIEJAJMR-UHFFFAOYSA-N
MW344.29 g/mol
LogP4.59
Rot. Bonds9

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

2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)pentanoic acid (PubChem CID 87339898) has the molecular formula C11H15F7O2S and a molecular weight of 344.29 g/mol. Its IUPAC name is 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)pentanoic acid.

Molecular Properties

Compound Name2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)pentanoic acid
PubChem CID87339898
Molecular FormulaC11H15F7O2S
Molecular Weight344.29 g/mol
Exact Mass344.07
IUPAC Name2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)pentanoic acid
SMILESCCCC(SCCCC(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C11H15F7O2S/c1-2-4-7(8(19)20)21-6-3-5-9(12,13)10(14,15)11(16,17)18/h7H,2-6H2,1H3,(H,19,20)
InChIKeyXHKDLIVIEJAJMR-UHFFFAOYSA-N
XLogP4.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 54.59
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-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)pentanoic acid?
The IUPAC name of 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)pentanoic acid (CID 87339898) is 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)pentanoic acid.
What is the SMILES notation for 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)pentanoic acid?
The canonical SMILES for 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)pentanoic acid is CCCC(SCCCC(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)pentanoic acid?
The InChIKey is XHKDLIVIEJAJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F7O2S/c1-2-4-7(8(19)20)21-6-3-5-9(12,13)10(14,15)11(16,17)18/h7H,2-6H2,1H3,(H,19,20).
What are the key properties of 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)pentanoic acid?
2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)pentanoic acid has a molecular weight of 344.29 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)pentanoic acid is sourced from PubChem (CID 87339898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).