2-(4-fluorophenyl)sulfanyloctanoic acid

C14H19FO2S — CID 18416757

IUPAC2-(4-fluorophenyl)sulfanyloctanoic acid
SMILESCCCCCCC(Sc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H19FO2S/c1-2-3-4-5-6-13(14(16)17)18-12-9-7-11(15)8-10-12/h7-10,13H,2-6H2,1H3,(H,16,17)
InChIKeyOSHORTSXOGWVFH-UHFFFAOYSA-N
MW270.37 g/mol
LogP4.34
Rot. Bonds8

About 2-(4-fluorophenyl)sulfanyloctanoic acid

2-(4-fluorophenyl)sulfanyloctanoic acid (PubChem CID 18416757) has the molecular formula C14H19FO2S and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyloctanoic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyloctanoic acid
PubChem CID18416757
Molecular FormulaC14H19FO2S
Molecular Weight270.37 g/mol
Exact Mass270.11
IUPAC Name2-(4-fluorophenyl)sulfanyloctanoic acid
SMILESCCCCCCC(Sc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H19FO2S/c1-2-3-4-5-6-13(14(16)17)18-12-9-7-11(15)8-10-12/h7-10,13H,2-6H2,1H3,(H,16,17)
InChIKeyOSHORTSXOGWVFH-UHFFFAOYSA-N
XLogP4.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 54.34
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-fluorophenyl)sulfanyloctanoic acid?
The IUPAC name of 2-(4-fluorophenyl)sulfanyloctanoic acid (CID 18416757) is 2-(4-fluorophenyl)sulfanyloctanoic acid.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyloctanoic acid?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyloctanoic acid is CCCCCCC(Sc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyloctanoic acid?
The InChIKey is OSHORTSXOGWVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO2S/c1-2-3-4-5-6-13(14(16)17)18-12-9-7-11(15)8-10-12/h7-10,13H,2-6H2,1H3,(H,16,17).
What are the key properties of 2-(4-fluorophenyl)sulfanyloctanoic acid?
2-(4-fluorophenyl)sulfanyloctanoic acid has a molecular weight of 270.37 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyloctanoic acid is sourced from PubChem (CID 18416757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).