3-(2-carboxyethylsulfanyl)-2-fluoro-3-[2-(8-phenyloctyl)phenyl]propanoic acid

C26H33FO4S — CID 15617521

IUPAC3-(2-carboxyethylsulfanyl)-2-fluoro-3-[2-(8-phenyloctyl)phenyl]propanoic acid
SMILESO=C(O)CCSC(c1ccccc1CCCCCCCCc1ccccc1)C(F)C(=O)O
InChIInChI=1S/C26H33FO4S/c27-24(26(30)31)25(32-19-18-23(28)29)22-17-11-10-16-21(22)15-9-4-2-1-3-6-12-20-13-7-5-8-14-20/h5,7-8,10-11,13-14,16-17,24-25H,1-4,6,9,12,15,18-19H2,(H,28,29)(H,30,31)
InChIKeyIRZSSDQSAYWYKA-UHFFFAOYSA-N
MW460.61 g/mol
LogP6.48
Rot. Bonds16

About 3-(2-carboxyethylsulfanyl)-2-fluoro-3-[2-(8-phenyloctyl)phenyl]propanoic acid

3-(2-carboxyethylsulfanyl)-2-fluoro-3-[2-(8-phenyloctyl)phenyl]propanoic acid (PubChem CID 15617521) has the molecular formula C26H33FO4S and a molecular weight of 460.61 g/mol. Its IUPAC name is 3-(2-carboxyethylsulfanyl)-2-fluoro-3-[2-(8-phenyloctyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-(2-carboxyethylsulfanyl)-2-fluoro-3-[2-(8-phenyloctyl)phenyl]propanoic acid
PubChem CID15617521
Molecular FormulaC26H33FO4S
Molecular Weight460.61 g/mol
Exact Mass460.21
IUPAC Name3-(2-carboxyethylsulfanyl)-2-fluoro-3-[2-(8-phenyloctyl)phenyl]propanoic acid
SMILESO=C(O)CCSC(c1ccccc1CCCCCCCCc1ccccc1)C(F)C(=O)O
InChIInChI=1S/C26H33FO4S/c27-24(26(30)31)25(32-19-18-23(28)29)22-17-11-10-16-21(22)15-9-4-2-1-3-6-12-20-13-7-5-8-14-20/h5,7-8,10-11,13-14,16-17,24-25H,1-4,6,9,12,15,18-19H2,(H,28,29)(H,30,31)
InChIKeyIRZSSDQSAYWYKA-UHFFFAOYSA-N
XLogP6.48
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-carboxyethylsulfanyl)-2-fluoro-3-[2-(8-phenyloctyl)phenyl]propanoic acid?
The IUPAC name of 3-(2-carboxyethylsulfanyl)-2-fluoro-3-[2-(8-phenyloctyl)phenyl]propanoic acid (CID 15617521) is 3-(2-carboxyethylsulfanyl)-2-fluoro-3-[2-(8-phenyloctyl)phenyl]propanoic acid.
What is the SMILES notation for 3-(2-carboxyethylsulfanyl)-2-fluoro-3-[2-(8-phenyloctyl)phenyl]propanoic acid?
The canonical SMILES for 3-(2-carboxyethylsulfanyl)-2-fluoro-3-[2-(8-phenyloctyl)phenyl]propanoic acid is O=C(O)CCSC(c1ccccc1CCCCCCCCc1ccccc1)C(F)C(=O)O.
What is the InChIKey of 3-(2-carboxyethylsulfanyl)-2-fluoro-3-[2-(8-phenyloctyl)phenyl]propanoic acid?
The InChIKey is IRZSSDQSAYWYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FO4S/c27-24(26(30)31)25(32-19-18-23(28)29)22-17-11-10-16-21(22)15-9-4-2-1-3-6-12-20-13-7-5-8-14-20/h5,7-8,10-11,13-14,16-17,24-25H,1-4,6,9,12,15,18-19H2,(H,28,29)(H,30,31).
What are the key properties of 3-(2-carboxyethylsulfanyl)-2-fluoro-3-[2-(8-phenyloctyl)phenyl]propanoic acid?
3-(2-carboxyethylsulfanyl)-2-fluoro-3-[2-(8-phenyloctyl)phenyl]propanoic acid has a molecular weight of 460.61 g/mol, XLogP of 6.48, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethylsulfanyl)-2-fluoro-3-[2-(8-phenyloctyl)phenyl]propanoic acid is sourced from PubChem (CID 15617521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).