3-phenylsulfanyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one

C22H13F3O2S — CID 154714262

IUPAC3-phenylsulfanyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one
SMILESO=c1c(Sc2ccccc2)c(-c2ccc(C(F)(F)F)cc2)oc2ccccc12
InChIInChI=1S/C22H13F3O2S/c23-22(24,25)15-12-10-14(11-13-15)20-21(28-16-6-2-1-3-7-16)19(26)17-8-4-5-9-18(17)27-20/h1-13H
InChIKeyNQZAUHKMQNOTMC-UHFFFAOYSA-N
MW398.41 g/mol
LogP6.63
Rot. Bonds3

About 3-phenylsulfanyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one

3-phenylsulfanyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one (PubChem CID 154714262) has the molecular formula C22H13F3O2S and a molecular weight of 398.41 g/mol. Its IUPAC name is 3-phenylsulfanyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one.

Molecular Properties

Compound Name3-phenylsulfanyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one
PubChem CID154714262
Molecular FormulaC22H13F3O2S
Molecular Weight398.41 g/mol
Exact Mass398.06
IUPAC Name3-phenylsulfanyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one
SMILESO=c1c(Sc2ccccc2)c(-c2ccc(C(F)(F)F)cc2)oc2ccccc12
InChIInChI=1S/C22H13F3O2S/c23-22(24,25)15-12-10-14(11-13-15)20-21(28-16-6-2-1-3-7-16)19(26)17-8-4-5-9-18(17)27-20/h1-13H
InChIKeyNQZAUHKMQNOTMC-UHFFFAOYSA-N
XLogP6.63
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.41
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Methylphenyl)chromen-4-one
CID 688829
2-[4-(4-[18F]Fluorobutyl)benzylsulfanyl]-3-methylchromene-4-one
CID 11617356
2-[4-(Trifluoromethyl)phenyl]-4H-chromen-4-one
CID 14735885
2-(4-Methylsulfanylphenyl)chromen-4-one
CID 3245800
2-[[[4-(4-Fluorobutyl)phenyl]methyl]thio]-3-methyl-4H-1-benzopyran-4-one
CID 17755832
2-[[4-[4-(2-Fluoroethoxy)butyl]phenyl]methylsulfanyl]-3-methylchromen-4-one
CID 17756065
2-[[4-(2-Fluoroethoxymethyl)phenyl]methylsulfanyl]-3-methylchromen-4-one
CID 17756067
2-[[4-(2-Fluoropropoxy)phenyl]methylsulfanyl]-3-methylchromen-4-one
CID 17756172
7-fluoro-2-p-tolyl-4H-chromen-4-one
CID 46231795
Flavonid, 6[3,6]
CID 46934857
2-(3-((3-((trifluoromethyl)thio)benzyl)oxy)phenyl)-4H-chromen-4-one (8)
CID 118987390
2-(3-((2,3-difluorobenzyl)oxy)phenyl)-4H-chromen-4-one (13)
CID 118987393

Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one?
The IUPAC name of 3-phenylsulfanyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one (CID 154714262) is 3-phenylsulfanyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one.
What is the SMILES notation for 3-phenylsulfanyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one?
The canonical SMILES for 3-phenylsulfanyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one is O=c1c(Sc2ccccc2)c(-c2ccc(C(F)(F)F)cc2)oc2ccccc12.
What is the InChIKey of 3-phenylsulfanyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one?
The InChIKey is NQZAUHKMQNOTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F3O2S/c23-22(24,25)15-12-10-14(11-13-15)20-21(28-16-6-2-1-3-7-16)19(26)17-8-4-5-9-18(17)27-20/h1-13H.
What are the key properties of 3-phenylsulfanyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one?
3-phenylsulfanyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one has a molecular weight of 398.41 g/mol, XLogP of 6.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one is sourced from PubChem (CID 154714262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).