2-(4-fluorophenyl)-3-phenylsulfanylchromen-4-one

C21H13FO2S — CID 154714261

IUPAC2-(4-fluorophenyl)-3-phenylsulfanylchromen-4-one
SMILESO=c1c(Sc2ccccc2)c(-c2ccc(F)cc2)oc2ccccc12
InChIInChI=1S/C21H13FO2S/c22-15-12-10-14(11-13-15)20-21(25-16-6-2-1-3-7-16)19(23)17-8-4-5-9-18(17)24-20/h1-13H
InChIKeyRJQFDDNWTOFAQU-UHFFFAOYSA-N
MW348.40 g/mol
LogP5.75
Rot. Bonds3

About 2-(4-fluorophenyl)-3-phenylsulfanylchromen-4-one

2-(4-fluorophenyl)-3-phenylsulfanylchromen-4-one (PubChem CID 154714261) has the molecular formula C21H13FO2S and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-phenylsulfanylchromen-4-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-phenylsulfanylchromen-4-one
PubChem CID154714261
Molecular FormulaC21H13FO2S
Molecular Weight348.40 g/mol
Exact Mass348.06
IUPAC Name2-(4-fluorophenyl)-3-phenylsulfanylchromen-4-one
SMILESO=c1c(Sc2ccccc2)c(-c2ccc(F)cc2)oc2ccccc12
InChIInChI=1S/C21H13FO2S/c22-15-12-10-14(11-13-15)20-21(25-16-6-2-1-3-7-16)19(23)17-8-4-5-9-18(17)24-20/h1-13H
InChIKeyRJQFDDNWTOFAQU-UHFFFAOYSA-N
XLogP5.75
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.40
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Flavone
CID 10680
6-Fluoro-2-phenyl-4h-chromen-4-one
CID 261395
(E)-2-Styrylchromone
CID 754332
2-(4-Fluorophenyl)-4h-chromen-4-one
CID 261391
2-(2-Phenylethyl)chromone
CID 441964
2-[4-(4-[18F]Fluorobutyl)benzylsulfanyl]-3-methylchromene-4-one
CID 11617356
2-(2-Thienyl)chromone
CID 240093
3-Methylflavone
CID 51459
2-(2-fluorophenyl)-4H-chromen-4-one
CID 261400
7-fluoro-2-phenyl-4H-chromen-4-one
CID 261394
2-phenyl-5-fluoro-4H-1-benzopyran-4-one
CID 261393
2-(4-Methylsulfanylphenyl)chromen-4-one
CID 3245800

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-phenylsulfanylchromen-4-one?
The IUPAC name of 2-(4-fluorophenyl)-3-phenylsulfanylchromen-4-one (CID 154714261) is 2-(4-fluorophenyl)-3-phenylsulfanylchromen-4-one.
What is the SMILES notation for 2-(4-fluorophenyl)-3-phenylsulfanylchromen-4-one?
The canonical SMILES for 2-(4-fluorophenyl)-3-phenylsulfanylchromen-4-one is O=c1c(Sc2ccccc2)c(-c2ccc(F)cc2)oc2ccccc12.
What is the InChIKey of 2-(4-fluorophenyl)-3-phenylsulfanylchromen-4-one?
The InChIKey is RJQFDDNWTOFAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FO2S/c22-15-12-10-14(11-13-15)20-21(25-16-6-2-1-3-7-16)19(23)17-8-4-5-9-18(17)24-20/h1-13H.
What are the key properties of 2-(4-fluorophenyl)-3-phenylsulfanylchromen-4-one?
2-(4-fluorophenyl)-3-phenylsulfanylchromen-4-one has a molecular weight of 348.40 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-phenylsulfanylchromen-4-one is sourced from PubChem (CID 154714261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).