methyl 2-[1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]sulfanylbenzoate

C23H19FO3S — CID 2826069

IUPACmethyl 2-[1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1SC(CC(=O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C23H19FO3S/c1-27-23(26)19-9-5-6-10-21(19)28-22(17-11-13-18(24)14-12-17)15-20(25)16-7-3-2-4-8-16/h2-14,22H,15H2,1H3
InChIKeyPAWPLFBQUFBSFG-UHFFFAOYSA-N
MW394.47 g/mol
LogP5.72
Rot. Bonds7

About methyl 2-[1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]sulfanylbenzoate

methyl 2-[1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]sulfanylbenzoate (PubChem CID 2826069) has the molecular formula C23H19FO3S and a molecular weight of 394.47 g/mol. Its IUPAC name is methyl 2-[1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-[1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]sulfanylbenzoate
PubChem CID2826069
Molecular FormulaC23H19FO3S
Molecular Weight394.47 g/mol
Exact Mass394.10
IUPAC Namemethyl 2-[1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1SC(CC(=O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C23H19FO3S/c1-27-23(26)19-9-5-6-10-21(19)28-22(17-11-13-18(24)14-12-17)15-20(25)16-7-3-2-4-8-16/h2-14,22H,15H2,1H3
InChIKeyPAWPLFBQUFBSFG-UHFFFAOYSA-N
XLogP5.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]sulfanylbenzoate?
The IUPAC name of methyl 2-[1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]sulfanylbenzoate (CID 2826069) is methyl 2-[1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]sulfanylbenzoate.
What is the SMILES notation for methyl 2-[1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]sulfanylbenzoate?
The canonical SMILES for methyl 2-[1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]sulfanylbenzoate is COC(=O)c1ccccc1SC(CC(=O)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of methyl 2-[1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]sulfanylbenzoate?
The InChIKey is PAWPLFBQUFBSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FO3S/c1-27-23(26)19-9-5-6-10-21(19)28-22(17-11-13-18(24)14-12-17)15-20(25)16-7-3-2-4-8-16/h2-14,22H,15H2,1H3.
What are the key properties of methyl 2-[1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]sulfanylbenzoate?
methyl 2-[1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]sulfanylbenzoate has a molecular weight of 394.47 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]sulfanylbenzoate is sourced from PubChem (CID 2826069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).