1-[4-[4-(4-fluorobenzoyl)phenyl]sulfanylphenyl]-2-hydroxy-2-methylpropan-1-one

C23H19FO3S — CID 170982828

IUPAC1-[4-[4-(4-fluorobenzoyl)phenyl]sulfanylphenyl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)c1ccc(Sc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C23H19FO3S/c1-23(2,27)22(26)17-7-13-20(14-8-17)28-19-11-5-16(6-12-19)21(25)15-3-9-18(24)10-4-15/h3-14,27H,1-2H3
InChIKeyXJHBVMRWJOGKDD-UHFFFAOYSA-N
MW394.47 g/mol
LogP5.16
Rot. Bonds6

About 1-[4-[4-(4-fluorobenzoyl)phenyl]sulfanylphenyl]-2-hydroxy-2-methylpropan-1-one

1-[4-[4-(4-fluorobenzoyl)phenyl]sulfanylphenyl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 170982828) has the molecular formula C23H19FO3S and a molecular weight of 394.47 g/mol. Its IUPAC name is 1-[4-[4-(4-fluorobenzoyl)phenyl]sulfanylphenyl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[4-(4-fluorobenzoyl)phenyl]sulfanylphenyl]-2-hydroxy-2-methylpropan-1-one
PubChem CID170982828
Molecular FormulaC23H19FO3S
Molecular Weight394.47 g/mol
Exact Mass394.10
IUPAC Name1-[4-[4-(4-fluorobenzoyl)phenyl]sulfanylphenyl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)c1ccc(Sc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C23H19FO3S/c1-23(2,27)22(26)17-7-13-20(14-8-17)28-19-11-5-16(6-12-19)21(25)15-3-9-18(24)10-4-15/h3-14,27H,1-2H3
InChIKeyXJHBVMRWJOGKDD-UHFFFAOYSA-N
XLogP5.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-fluorobenzoyl)phenyl]sulfanylphenyl]-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 1-[4-[4-(4-fluorobenzoyl)phenyl]sulfanylphenyl]-2-hydroxy-2-methylpropan-1-one (CID 170982828) is 1-[4-[4-(4-fluorobenzoyl)phenyl]sulfanylphenyl]-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[4-(4-fluorobenzoyl)phenyl]sulfanylphenyl]-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[4-(4-fluorobenzoyl)phenyl]sulfanylphenyl]-2-hydroxy-2-methylpropan-1-one is CC(C)(O)C(=O)c1ccc(Sc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[4-(4-fluorobenzoyl)phenyl]sulfanylphenyl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is XJHBVMRWJOGKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FO3S/c1-23(2,27)22(26)17-7-13-20(14-8-17)28-19-11-5-16(6-12-19)21(25)15-3-9-18(24)10-4-15/h3-14,27H,1-2H3.
What are the key properties of 1-[4-[4-(4-fluorobenzoyl)phenyl]sulfanylphenyl]-2-hydroxy-2-methylpropan-1-one?
1-[4-[4-(4-fluorobenzoyl)phenyl]sulfanylphenyl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 394.47 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-fluorobenzoyl)phenyl]sulfanylphenyl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 170982828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).