3-dodecylsulfanyl-2-fluoropropanoic acid

C15H29FO2S — CID 87088255

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

About 3-dodecylsulfanyl-2-fluoropropanoic acid

3-dodecylsulfanyl-2-fluoropropanoic acid (PubChem CID 87088255) has the molecular formula C15H29FO2S and a molecular weight of 292.46 g/mol. Its IUPAC name is 3-dodecylsulfanyl-2-fluoropropanoic acid.

Molecular Properties

Compound Name3-dodecylsulfanyl-2-fluoropropanoic acid
PubChem CID87088255
Molecular FormulaC15H29FO2S
Molecular Weight292.46 g/mol
Exact Mass292.19
IUPAC Name3-dodecylsulfanyl-2-fluoropropanoic acid
SMILESCCCCCCCCCCCCSCC(F)C(=O)O
InChIInChI=1S/C15H29FO2S/c1-2-3-4-5-6-7-8-9-10-11-12-19-13-14(16)15(17)18/h14H,2-13H2,1H3,(H,17,18)
InChIKeyJRXCXAQKTSFUIE-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-dodecylsulfanyl-2-fluoropropanoic acid?
The IUPAC name of 3-dodecylsulfanyl-2-fluoropropanoic acid (CID 87088255) is 3-dodecylsulfanyl-2-fluoropropanoic acid.
What is the SMILES notation for 3-dodecylsulfanyl-2-fluoropropanoic acid?
The canonical SMILES for 3-dodecylsulfanyl-2-fluoropropanoic acid is CCCCCCCCCCCCSCC(F)C(=O)O.
What is the InChIKey of 3-dodecylsulfanyl-2-fluoropropanoic acid?
The InChIKey is JRXCXAQKTSFUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29FO2S/c1-2-3-4-5-6-7-8-9-10-11-12-19-13-14(16)15(17)18/h14H,2-13H2,1H3,(H,17,18).
What are the key properties of 3-dodecylsulfanyl-2-fluoropropanoic acid?
3-dodecylsulfanyl-2-fluoropropanoic 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-dodecylsulfanyl-2-fluoropropanoic acid is sourced from PubChem (CID 87088255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).