phenyl-[4-phenylsulfanyl-3-(trifluoromethyl)phenyl]methanone

C20H13F3OS — CID 135016547

IUPACphenyl-[4-phenylsulfanyl-3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1)c1ccc(Sc2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C20H13F3OS/c21-20(22,23)17-13-15(19(24)14-7-3-1-4-8-14)11-12-18(17)25-16-9-5-2-6-10-16/h1-13H
InChIKeyDBAJRVANLHJRJV-UHFFFAOYSA-N
MW358.38 g/mol
LogP6.09
Rot. Bonds4

About phenyl-[4-phenylsulfanyl-3-(trifluoromethyl)phenyl]methanone

phenyl-[4-phenylsulfanyl-3-(trifluoromethyl)phenyl]methanone (PubChem CID 135016547) has the molecular formula C20H13F3OS and a molecular weight of 358.38 g/mol. Its IUPAC name is phenyl-[4-phenylsulfanyl-3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Namephenyl-[4-phenylsulfanyl-3-(trifluoromethyl)phenyl]methanone
PubChem CID135016547
Molecular FormulaC20H13F3OS
Molecular Weight358.38 g/mol
Exact Mass358.06
IUPAC Namephenyl-[4-phenylsulfanyl-3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1)c1ccc(Sc2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C20H13F3OS/c21-20(22,23)17-13-15(19(24)14-7-3-1-4-8-14)11-12-18(17)25-16-9-5-2-6-10-16/h1-13H
InChIKeyDBAJRVANLHJRJV-UHFFFAOYSA-N
XLogP6.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.38
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of phenyl-[4-phenylsulfanyl-3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of phenyl-[4-phenylsulfanyl-3-(trifluoromethyl)phenyl]methanone (CID 135016547) is phenyl-[4-phenylsulfanyl-3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for phenyl-[4-phenylsulfanyl-3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for phenyl-[4-phenylsulfanyl-3-(trifluoromethyl)phenyl]methanone is O=C(c1ccccc1)c1ccc(Sc2ccccc2)c(C(F)(F)F)c1.
What is the InChIKey of phenyl-[4-phenylsulfanyl-3-(trifluoromethyl)phenyl]methanone?
The InChIKey is DBAJRVANLHJRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3OS/c21-20(22,23)17-13-15(19(24)14-7-3-1-4-8-14)11-12-18(17)25-16-9-5-2-6-10-16/h1-13H.
What are the key properties of phenyl-[4-phenylsulfanyl-3-(trifluoromethyl)phenyl]methanone?
phenyl-[4-phenylsulfanyl-3-(trifluoromethyl)phenyl]methanone has a molecular weight of 358.38 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-phenylsulfanyl-3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 135016547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).