3-hydroxy-2-phenyl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-furan-5-one

C18H13F3O3S — CID 54706493

IUPAC3-hydroxy-2-phenyl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-furan-5-one
SMILESO=C1OC(c2ccccc2)C(O)=C1SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H13F3O3S/c19-18(20,21)13-8-4-5-11(9-13)10-25-16-14(22)15(24-17(16)23)12-6-2-1-3-7-12/h1-9,15,22H,10H2
InChIKeyRLLVPKWGKYQVBO-UHFFFAOYSA-N
MW366.36 g/mol
LogP5.01
Rot. Bonds4

About 3-hydroxy-2-phenyl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-furan-5-one

3-hydroxy-2-phenyl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-furan-5-one (PubChem CID 54706493) has the molecular formula C18H13F3O3S and a molecular weight of 366.36 g/mol. Its IUPAC name is 3-hydroxy-2-phenyl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-hydroxy-2-phenyl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-furan-5-one
PubChem CID54706493
Molecular FormulaC18H13F3O3S
Molecular Weight366.36 g/mol
Exact Mass366.05
IUPAC Name3-hydroxy-2-phenyl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-furan-5-one
SMILESO=C1OC(c2ccccc2)C(O)=C1SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H13F3O3S/c19-18(20,21)13-8-4-5-11(9-13)10-25-16-14(22)15(24-17(16)23)12-6-2-1-3-7-12/h1-9,15,22H,10H2
InChIKeyRLLVPKWGKYQVBO-UHFFFAOYSA-N
XLogP5.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.36
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid
CID 88838454
4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thiophene-2-carboxylic acid
CID 79139166
5-benzyl-3,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-one
CID 7419428
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one
CID 108694543
[2-amino-5-deuterio-4-oxo-5-[3-(trifluoromethyl)phenyl]furan-3-yl] phenylmethanesulfonate
CID 175997788
2-phenyl-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 65431890
3-(2-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 2392049
1-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole
CID 52529564
methyl 3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate
CID 2780639
N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 10658372
acetic acid;[3-(trifluoromethyl)phenyl]methanol
CID 71340400
2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethenone
CID 22613247

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-phenyl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-furan-5-one?
The IUPAC name of 3-hydroxy-2-phenyl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-furan-5-one (CID 54706493) is 3-hydroxy-2-phenyl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-furan-5-one.
What is the SMILES notation for 3-hydroxy-2-phenyl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-furan-5-one?
The canonical SMILES for 3-hydroxy-2-phenyl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-furan-5-one is O=C1OC(c2ccccc2)C(O)=C1SCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-hydroxy-2-phenyl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-furan-5-one?
The InChIKey is RLLVPKWGKYQVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3O3S/c19-18(20,21)13-8-4-5-11(9-13)10-25-16-14(22)15(24-17(16)23)12-6-2-1-3-7-12/h1-9,15,22H,10H2.
What are the key properties of 3-hydroxy-2-phenyl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-furan-5-one?
3-hydroxy-2-phenyl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-furan-5-one has a molecular weight of 366.36 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-phenyl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-furan-5-one is sourced from PubChem (CID 54706493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).