ethyl 8-acetyl-13-(4-fluorophenyl)sulfanyl-12-hydroxytridecanoate

C23H35FO4S — CID 22759229

IUPACethyl 8-acetyl-13-(4-fluorophenyl)sulfanyl-12-hydroxytridecanoate
SMILESCCOC(=O)CCCCCCC(CCCC(O)CSc1ccc(F)cc1)C(C)=O
InChIInChI=1S/C23H35FO4S/c1-3-28-23(27)12-7-5-4-6-9-19(18(2)25)10-8-11-21(26)17-29-22-15-13-20(24)14-16-22/h13-16,19,21,26H,3-12,17H2,1-2H3
InChIKeyHTPRLOUXZSOIOV-UHFFFAOYSA-N
MW426.59 g/mol
LogP5.56
Rot. Bonds16

About ethyl 8-acetyl-13-(4-fluorophenyl)sulfanyl-12-hydroxytridecanoate

ethyl 8-acetyl-13-(4-fluorophenyl)sulfanyl-12-hydroxytridecanoate (PubChem CID 22759229) has the molecular formula C23H35FO4S and a molecular weight of 426.59 g/mol. Its IUPAC name is ethyl 8-acetyl-13-(4-fluorophenyl)sulfanyl-12-hydroxytridecanoate.

Molecular Properties

Compound Nameethyl 8-acetyl-13-(4-fluorophenyl)sulfanyl-12-hydroxytridecanoate
PubChem CID22759229
Molecular FormulaC23H35FO4S
Molecular Weight426.59 g/mol
Exact Mass426.22
IUPAC Nameethyl 8-acetyl-13-(4-fluorophenyl)sulfanyl-12-hydroxytridecanoate
SMILESCCOC(=O)CCCCCCC(CCCC(O)CSc1ccc(F)cc1)C(C)=O
InChIInChI=1S/C23H35FO4S/c1-3-28-23(27)12-7-5-4-6-9-19(18(2)25)10-8-11-21(26)17-29-22-15-13-20(24)14-16-22/h13-16,19,21,26H,3-12,17H2,1-2H3
InChIKeyHTPRLOUXZSOIOV-UHFFFAOYSA-N
XLogP5.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.59
LogP ≤ 55.56
H-Bond Donors ≤ 51
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 ethyl 8-acetyl-13-(4-fluorophenyl)sulfanyl-12-hydroxytridecanoate?
The IUPAC name of ethyl 8-acetyl-13-(4-fluorophenyl)sulfanyl-12-hydroxytridecanoate (CID 22759229) is ethyl 8-acetyl-13-(4-fluorophenyl)sulfanyl-12-hydroxytridecanoate.
What is the SMILES notation for ethyl 8-acetyl-13-(4-fluorophenyl)sulfanyl-12-hydroxytridecanoate?
The canonical SMILES for ethyl 8-acetyl-13-(4-fluorophenyl)sulfanyl-12-hydroxytridecanoate is CCOC(=O)CCCCCCC(CCCC(O)CSc1ccc(F)cc1)C(C)=O.
What is the InChIKey of ethyl 8-acetyl-13-(4-fluorophenyl)sulfanyl-12-hydroxytridecanoate?
The InChIKey is HTPRLOUXZSOIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35FO4S/c1-3-28-23(27)12-7-5-4-6-9-19(18(2)25)10-8-11-21(26)17-29-22-15-13-20(24)14-16-22/h13-16,19,21,26H,3-12,17H2,1-2H3.
What are the key properties of ethyl 8-acetyl-13-(4-fluorophenyl)sulfanyl-12-hydroxytridecanoate?
ethyl 8-acetyl-13-(4-fluorophenyl)sulfanyl-12-hydroxytridecanoate has a molecular weight of 426.59 g/mol, XLogP of 5.56, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-acetyl-13-(4-fluorophenyl)sulfanyl-12-hydroxytridecanoate is sourced from PubChem (CID 22759229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).