2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoic acid

C13H17F9O2S — CID 87340080

IUPAC2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoic acid
SMILESCCCCC(SCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C13H17F9O2S/c1-2-3-5-8(9(23)24)25-7-4-6-10(14,15)11(16,17)12(18,19)13(20,21)22/h8H,2-7H2,1H3,(H,23,24)
InChIKeyUXLFYDABKUUVRS-UHFFFAOYSA-N
MW408.33 g/mol
LogP5.61
Rot. Bonds11

About 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoic acid

2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoic acid (PubChem CID 87340080) has the molecular formula C13H17F9O2S and a molecular weight of 408.33 g/mol. Its IUPAC name is 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoic acid.

Molecular Properties

Compound Name2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoic acid
PubChem CID87340080
Molecular FormulaC13H17F9O2S
Molecular Weight408.33 g/mol
Exact Mass408.08
IUPAC Name2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoic acid
SMILESCCCCC(SCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C13H17F9O2S/c1-2-3-5-8(9(23)24)25-7-4-6-10(14,15)11(16,17)12(18,19)13(20,21)22/h8H,2-7H2,1H3,(H,23,24)
InChIKeyUXLFYDABKUUVRS-UHFFFAOYSA-N
XLogP5.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.33
LogP ≤ 55.61
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-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoic acid?
The IUPAC name of 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoic acid (CID 87340080) is 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoic acid.
What is the SMILES notation for 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoic acid?
The canonical SMILES for 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoic acid is CCCCC(SCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoic acid?
The InChIKey is UXLFYDABKUUVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F9O2S/c1-2-3-5-8(9(23)24)25-7-4-6-10(14,15)11(16,17)12(18,19)13(20,21)22/h8H,2-7H2,1H3,(H,23,24).
What are the key properties of 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoic acid?
2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoic acid has a molecular weight of 408.33 g/mol, XLogP of 5.61, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)hexanoic acid is sourced from PubChem (CID 87340080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).