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

C10H15F5O2S — CID 87339778

IUPAC2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoic acid
SMILESCCC(SCCCC(F)(F)C(F)C(F)F)C(=O)O
InChIInChI=1S/C10H15F5O2S/c1-2-6(9(16)17)18-5-3-4-10(14,15)7(11)8(12)13/h6-8H,2-5H2,1H3,(H,16,17)
InChIKeyPVPPGSXVEJTBEW-UHFFFAOYSA-N
MW294.29 g/mol
LogP3.60
Rot. Bonds9

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

2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoic acid (PubChem CID 87339778) has the molecular formula C10H15F5O2S and a molecular weight of 294.29 g/mol. Its IUPAC name is 2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoic acid
PubChem CID87339778
Molecular FormulaC10H15F5O2S
Molecular Weight294.29 g/mol
Exact Mass294.07
IUPAC Name2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoic acid
SMILESCCC(SCCCC(F)(F)C(F)C(F)F)C(=O)O
InChIInChI=1S/C10H15F5O2S/c1-2-6(9(16)17)18-5-3-4-10(14,15)7(11)8(12)13/h6-8H,2-5H2,1H3,(H,16,17)
InChIKeyPVPPGSXVEJTBEW-UHFFFAOYSA-N
XLogP3.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 53.60
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)butanoic acid?
The IUPAC name of 2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoic acid (CID 87339778) is 2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoic acid.
What is the SMILES notation for 2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoic acid?
The canonical SMILES for 2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoic acid is CCC(SCCCC(F)(F)C(F)C(F)F)C(=O)O.
What is the InChIKey of 2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoic acid?
The InChIKey is PVPPGSXVEJTBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F5O2S/c1-2-6(9(16)17)18-5-3-4-10(14,15)7(11)8(12)13/h6-8H,2-5H2,1H3,(H,16,17).
What are the key properties of 2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoic acid?
2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoic acid has a molecular weight of 294.29 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoic acid is sourced from PubChem (CID 87339778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).