8-acetyl-13-(4-fluorophenyl)sulfanyl-12-hydroxytridecanoic acid

C21H31FO4S — CID 22759266

IUPAC8-acetyl-13-(4-fluorophenyl)sulfanyl-12-hydroxytridecanoic acid
SMILESCC(=O)C(CCCCCCC(=O)O)CCCC(O)CSc1ccc(F)cc1
InChIInChI=1S/C21H31FO4S/c1-16(23)17(7-4-2-3-5-10-21(25)26)8-6-9-19(24)15-27-20-13-11-18(22)12-14-20/h11-14,17,19,24H,2-10,15H2,1H3,(H,25,26)
InChIKeyMEABVDNZBQKVDF-UHFFFAOYSA-N
MW398.54 g/mol
LogP5.08
Rot. Bonds15

About 8-acetyl-13-(4-fluorophenyl)sulfanyl-12-hydroxytridecanoic acid

8-acetyl-13-(4-fluorophenyl)sulfanyl-12-hydroxytridecanoic acid (PubChem CID 22759266) has the molecular formula C21H31FO4S and a molecular weight of 398.54 g/mol. Its IUPAC name is 8-acetyl-13-(4-fluorophenyl)sulfanyl-12-hydroxytridecanoic acid.

Molecular Properties

Compound Name8-acetyl-13-(4-fluorophenyl)sulfanyl-12-hydroxytridecanoic acid
PubChem CID22759266
Molecular FormulaC21H31FO4S
Molecular Weight398.54 g/mol
Exact Mass398.19
IUPAC Name8-acetyl-13-(4-fluorophenyl)sulfanyl-12-hydroxytridecanoic acid
SMILESCC(=O)C(CCCCCCC(=O)O)CCCC(O)CSc1ccc(F)cc1
InChIInChI=1S/C21H31FO4S/c1-16(23)17(7-4-2-3-5-10-21(25)26)8-6-9-19(24)15-27-20-13-11-18(22)12-14-20/h11-14,17,19,24H,2-10,15H2,1H3,(H,25,26)
InChIKeyMEABVDNZBQKVDF-UHFFFAOYSA-N
XLogP5.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-acetyl-13-(4-fluorophenyl)sulfanyl-12-hydroxytridecanoic acid?
The IUPAC name of 8-acetyl-13-(4-fluorophenyl)sulfanyl-12-hydroxytridecanoic acid (CID 22759266) is 8-acetyl-13-(4-fluorophenyl)sulfanyl-12-hydroxytridecanoic acid.
What is the SMILES notation for 8-acetyl-13-(4-fluorophenyl)sulfanyl-12-hydroxytridecanoic acid?
The canonical SMILES for 8-acetyl-13-(4-fluorophenyl)sulfanyl-12-hydroxytridecanoic acid is CC(=O)C(CCCCCCC(=O)O)CCCC(O)CSc1ccc(F)cc1.
What is the InChIKey of 8-acetyl-13-(4-fluorophenyl)sulfanyl-12-hydroxytridecanoic acid?
The InChIKey is MEABVDNZBQKVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FO4S/c1-16(23)17(7-4-2-3-5-10-21(25)26)8-6-9-19(24)15-27-20-13-11-18(22)12-14-20/h11-14,17,19,24H,2-10,15H2,1H3,(H,25,26).
What are the key properties of 8-acetyl-13-(4-fluorophenyl)sulfanyl-12-hydroxytridecanoic acid?
8-acetyl-13-(4-fluorophenyl)sulfanyl-12-hydroxytridecanoic acid has a molecular weight of 398.54 g/mol, XLogP of 5.08, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-13-(4-fluorophenyl)sulfanyl-12-hydroxytridecanoic acid is sourced from PubChem (CID 22759266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).