8-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]octanoic acid

C22H29FO5S — CID 57027283

IUPAC8-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]octanoic acid
SMILESO=C(O)CCCCCCCC1C(=O)C=CC1SCC(O)COc1ccc(F)cc1
InChIInChI=1S/C22H29FO5S/c23-16-8-10-18(11-9-16)28-14-17(24)15-29-21-13-12-20(25)19(21)6-4-2-1-3-5-7-22(26)27/h8-13,17,19,21,24H,1-7,14-15H2,(H,26,27)
InChIKeyJQLWRENSFYTZTC-UHFFFAOYSA-N
MW424.53 g/mol
LogP4.24
Rot. Bonds14

About 8-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]octanoic acid

8-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]octanoic acid (PubChem CID 57027283) has the molecular formula C22H29FO5S and a molecular weight of 424.53 g/mol. Its IUPAC name is 8-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]octanoic acid.

Molecular Properties

Compound Name8-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]octanoic acid
PubChem CID57027283
Molecular FormulaC22H29FO5S
Molecular Weight424.53 g/mol
Exact Mass424.17
IUPAC Name8-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]octanoic acid
SMILESO=C(O)CCCCCCCC1C(=O)C=CC1SCC(O)COc1ccc(F)cc1
InChIInChI=1S/C22H29FO5S/c23-16-8-10-18(11-9-16)28-14-17(24)15-29-21-13-12-20(25)19(21)6-4-2-1-3-5-7-22(26)27/h8-13,17,19,21,24H,1-7,14-15H2,(H,26,27)
InChIKeyJQLWRENSFYTZTC-UHFFFAOYSA-N
XLogP4.24
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 8-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]octanoic acid?
The IUPAC name of 8-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]octanoic acid (CID 57027283) is 8-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]octanoic acid.
What is the SMILES notation for 8-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]octanoic acid?
The canonical SMILES for 8-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]octanoic acid is O=C(O)CCCCCCCC1C(=O)C=CC1SCC(O)COc1ccc(F)cc1.
What is the InChIKey of 8-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]octanoic acid?
The InChIKey is JQLWRENSFYTZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FO5S/c23-16-8-10-18(11-9-16)28-14-17(24)15-29-21-13-12-20(25)19(21)6-4-2-1-3-5-7-22(26)27/h8-13,17,19,21,24H,1-7,14-15H2,(H,26,27).
What are the key properties of 8-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]octanoic acid?
8-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]octanoic acid has a molecular weight of 424.53 g/mol, XLogP of 4.24, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-5-oxocyclopent-3-en-1-yl]octanoic acid is sourced from PubChem (CID 57027283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).