2-fluoro-5-undecylsulfanylpentanoic acid

C16H31FO2S — CID 87395546

IUPAC2-fluoro-5-undecylsulfanylpentanoic acid
SMILESCCCCCCCCCCCSCCCC(F)C(=O)O
InChIInChI=1S/C16H31FO2S/c1-2-3-4-5-6-7-8-9-10-13-20-14-11-12-15(17)16(18)19/h15H,2-14H2,1H3,(H,18,19)
InChIKeyFNQMRDJVLPCKRS-UHFFFAOYSA-N
MW306.49 g/mol
LogP5.45
Rot. Bonds15

About 2-fluoro-5-undecylsulfanylpentanoic acid

2-fluoro-5-undecylsulfanylpentanoic acid (PubChem CID 87395546) has the molecular formula C16H31FO2S and a molecular weight of 306.49 g/mol. Its IUPAC name is 2-fluoro-5-undecylsulfanylpentanoic acid.

Molecular Properties

Compound Name2-fluoro-5-undecylsulfanylpentanoic acid
PubChem CID87395546
Molecular FormulaC16H31FO2S
Molecular Weight306.49 g/mol
Exact Mass306.20
IUPAC Name2-fluoro-5-undecylsulfanylpentanoic acid
SMILESCCCCCCCCCCCSCCCC(F)C(=O)O
InChIInChI=1S/C16H31FO2S/c1-2-3-4-5-6-7-8-9-10-13-20-14-11-12-15(17)16(18)19/h15H,2-14H2,1H3,(H,18,19)
InChIKeyFNQMRDJVLPCKRS-UHFFFAOYSA-N
XLogP5.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.45
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-fluoro-5-undecylsulfanylpentanoic acid?
The IUPAC name of 2-fluoro-5-undecylsulfanylpentanoic acid (CID 87395546) is 2-fluoro-5-undecylsulfanylpentanoic acid.
What is the SMILES notation for 2-fluoro-5-undecylsulfanylpentanoic acid?
The canonical SMILES for 2-fluoro-5-undecylsulfanylpentanoic acid is CCCCCCCCCCCSCCCC(F)C(=O)O.
What is the InChIKey of 2-fluoro-5-undecylsulfanylpentanoic acid?
The InChIKey is FNQMRDJVLPCKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31FO2S/c1-2-3-4-5-6-7-8-9-10-13-20-14-11-12-15(17)16(18)19/h15H,2-14H2,1H3,(H,18,19).
What are the key properties of 2-fluoro-5-undecylsulfanylpentanoic acid?
2-fluoro-5-undecylsulfanylpentanoic acid has a molecular weight of 306.49 g/mol, XLogP of 5.45, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-undecylsulfanylpentanoic acid is sourced from PubChem (CID 87395546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).