benzhydryl 2-acetylsulfanyl-3-(4-fluorophenyl)propanoate

C24H21FO3S — CID 22902069

IUPACbenzhydryl 2-acetylsulfanyl-3-(4-fluorophenyl)propanoate
SMILESCC(=O)SC(Cc1ccc(F)cc1)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21FO3S/c1-17(26)29-22(16-18-12-14-21(25)15-13-18)24(27)28-23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,22-23H,16H2,1H3
InChIKeyFBMXNJXUSAREEM-UHFFFAOYSA-N
MW408.49 g/mol
LogP5.35
Rot. Bonds7

About benzhydryl 2-acetylsulfanyl-3-(4-fluorophenyl)propanoate

benzhydryl 2-acetylsulfanyl-3-(4-fluorophenyl)propanoate (PubChem CID 22902069) has the molecular formula C24H21FO3S and a molecular weight of 408.49 g/mol. Its IUPAC name is benzhydryl 2-acetylsulfanyl-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namebenzhydryl 2-acetylsulfanyl-3-(4-fluorophenyl)propanoate
PubChem CID22902069
Molecular FormulaC24H21FO3S
Molecular Weight408.49 g/mol
Exact Mass408.12
IUPAC Namebenzhydryl 2-acetylsulfanyl-3-(4-fluorophenyl)propanoate
SMILESCC(=O)SC(Cc1ccc(F)cc1)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21FO3S/c1-17(26)29-22(16-18-12-14-21(25)15-13-18)24(27)28-23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,22-23H,16H2,1H3
InChIKeyFBMXNJXUSAREEM-UHFFFAOYSA-N
XLogP5.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.49
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-acetylsulfanyl-3-(4-fluorophenyl)propanoate?
The IUPAC name of benzhydryl 2-acetylsulfanyl-3-(4-fluorophenyl)propanoate (CID 22902069) is benzhydryl 2-acetylsulfanyl-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for benzhydryl 2-acetylsulfanyl-3-(4-fluorophenyl)propanoate?
The canonical SMILES for benzhydryl 2-acetylsulfanyl-3-(4-fluorophenyl)propanoate is CC(=O)SC(Cc1ccc(F)cc1)C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl 2-acetylsulfanyl-3-(4-fluorophenyl)propanoate?
The InChIKey is FBMXNJXUSAREEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FO3S/c1-17(26)29-22(16-18-12-14-21(25)15-13-18)24(27)28-23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,22-23H,16H2,1H3.
What are the key properties of benzhydryl 2-acetylsulfanyl-3-(4-fluorophenyl)propanoate?
benzhydryl 2-acetylsulfanyl-3-(4-fluorophenyl)propanoate has a molecular weight of 408.49 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-acetylsulfanyl-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 22902069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).