3-(9-fluorododecylsulfanyl)propanoic acid

C15H29FO2S — CID 22625152

IUPAC3-(9-fluorododecylsulfanyl)propanoic acid
SMILESCCCC(F)CCCCCCCCSCCC(=O)O
InChIInChI=1S/C15H29FO2S/c1-2-9-14(16)10-7-5-3-4-6-8-12-19-13-11-15(17)18/h14H,2-13H2,1H3,(H,17,18)
InChIKeyYZSIGVPXBXISAH-UHFFFAOYSA-N
MW292.46 g/mol
LogP5.06
Rot. Bonds14

About 3-(9-fluorododecylsulfanyl)propanoic acid

3-(9-fluorododecylsulfanyl)propanoic acid (PubChem CID 22625152) has the molecular formula C15H29FO2S and a molecular weight of 292.46 g/mol. Its IUPAC name is 3-(9-fluorododecylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(9-fluorododecylsulfanyl)propanoic acid
PubChem CID22625152
Molecular FormulaC15H29FO2S
Molecular Weight292.46 g/mol
Exact Mass292.19
IUPAC Name3-(9-fluorododecylsulfanyl)propanoic acid
SMILESCCCC(F)CCCCCCCCSCCC(=O)O
InChIInChI=1S/C15H29FO2S/c1-2-9-14(16)10-7-5-3-4-6-8-12-19-13-11-15(17)18/h14H,2-13H2,1H3,(H,17,18)
InChIKeyYZSIGVPXBXISAH-UHFFFAOYSA-N
XLogP5.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.06
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 3-(9-fluorododecylsulfanyl)propanoic acid?
The IUPAC name of 3-(9-fluorododecylsulfanyl)propanoic acid (CID 22625152) is 3-(9-fluorododecylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(9-fluorododecylsulfanyl)propanoic acid?
The canonical SMILES for 3-(9-fluorododecylsulfanyl)propanoic acid is CCCC(F)CCCCCCCCSCCC(=O)O.
What is the InChIKey of 3-(9-fluorododecylsulfanyl)propanoic acid?
The InChIKey is YZSIGVPXBXISAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29FO2S/c1-2-9-14(16)10-7-5-3-4-6-8-12-19-13-11-15(17)18/h14H,2-13H2,1H3,(H,17,18).
What are the key properties of 3-(9-fluorododecylsulfanyl)propanoic acid?
3-(9-fluorododecylsulfanyl)propanoic acid has a molecular weight of 292.46 g/mol, XLogP of 5.06, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-fluorododecylsulfanyl)propanoic acid is sourced from PubChem (CID 22625152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).