2-[3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]chromen-4-one

C23H15F3O3S — CID 118987390

IUPAC2-[3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]chromen-4-one
SMILESO=c1cc(-c2cccc(OCc3cccc(SC(F)(F)F)c3)c2)oc2ccccc12
InChIInChI=1S/C23H15F3O3S/c24-23(25,26)30-18-8-3-5-15(11-18)14-28-17-7-4-6-16(12-17)22-13-20(27)19-9-1-2-10-21(19)29-22/h1-13H,14H2
InChIKeyMAPYYNNKRSTCEQ-UHFFFAOYSA-N
MW428.43 g/mol
LogP6.65
Rot. Bonds5

About 2-[3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]chromen-4-one

2-[3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]chromen-4-one (PubChem CID 118987390) has the molecular formula C23H15F3O3S and a molecular weight of 428.43 g/mol. Its IUPAC name is 2-[3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]chromen-4-one.

Molecular Properties

Compound Name2-[3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]chromen-4-one
PubChem CID118987390
Molecular FormulaC23H15F3O3S
Molecular Weight428.43 g/mol
Exact Mass428.07
IUPAC Name2-[3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]chromen-4-one
SMILESO=c1cc(-c2cccc(OCc3cccc(SC(F)(F)F)c3)c2)oc2ccccc12
InChIInChI=1S/C23H15F3O3S/c24-23(25,26)30-18-8-3-5-15(11-18)14-28-17-7-4-6-16(12-17)22-13-20(27)19-9-1-2-10-21(19)29-22/h1-13H,14H2
InChIKeyMAPYYNNKRSTCEQ-UHFFFAOYSA-N
XLogP6.65
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.43
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]chromen-4-one?
The IUPAC name of 2-[3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]chromen-4-one (CID 118987390) is 2-[3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]chromen-4-one.
What is the SMILES notation for 2-[3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]chromen-4-one?
The canonical SMILES for 2-[3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]chromen-4-one is O=c1cc(-c2cccc(OCc3cccc(SC(F)(F)F)c3)c2)oc2ccccc12.
What is the InChIKey of 2-[3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]chromen-4-one?
The InChIKey is MAPYYNNKRSTCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3O3S/c24-23(25,26)30-18-8-3-5-15(11-18)14-28-17-7-4-6-16(12-17)22-13-20(27)19-9-1-2-10-21(19)29-22/h1-13H,14H2.
What are the key properties of 2-[3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]chromen-4-one?
2-[3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]chromen-4-one has a molecular weight of 428.43 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]chromen-4-one is sourced from PubChem (CID 118987390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).