2-[fluoro(diphenyl)-λ4-sulfanyl]xanthen-9-one

C25H17FO2S — CID 141072662

IUPAC2-[fluoro(diphenyl)-λ4-sulfanyl]xanthen-9-one
SMILESO=c1c2ccccc2oc2ccc(S(F)(c3ccccc3)c3ccccc3)cc12
InChIInChI=1S/C25H17FO2S/c26-29(18-9-3-1-4-10-18,19-11-5-2-6-12-19)20-15-16-24-22(17-20)25(27)21-13-7-8-14-23(21)28-24/h1-17H
InChIKeyKSQGAMQCILSOBJ-UHFFFAOYSA-N
MW400.47 g/mol
LogP7.11
Rot. Bonds3

About 2-[fluoro(diphenyl)-λ4-sulfanyl]xanthen-9-one

2-[fluoro(diphenyl)-λ4-sulfanyl]xanthen-9-one (PubChem CID 141072662) has the molecular formula C25H17FO2S and a molecular weight of 400.47 g/mol. Its IUPAC name is 2-[fluoro(diphenyl)-λ4-sulfanyl]xanthen-9-one.

Molecular Properties

Compound Name2-[fluoro(diphenyl)-λ4-sulfanyl]xanthen-9-one
PubChem CID141072662
Molecular FormulaC25H17FO2S
Molecular Weight400.47 g/mol
Exact Mass400.09
IUPAC Name2-[fluoro(diphenyl)-λ4-sulfanyl]xanthen-9-one
SMILESO=c1c2ccccc2oc2ccc(S(F)(c3ccccc3)c3ccccc3)cc12
InChIInChI=1S/C25H17FO2S/c26-29(18-9-3-1-4-10-18,19-11-5-2-6-12-19)20-15-16-24-22(17-20)25(27)21-13-7-8-14-23(21)28-24/h1-17H
InChIKeyKSQGAMQCILSOBJ-UHFFFAOYSA-N
XLogP7.11
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.47
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-Methylsulfanylphenyl)chromen-4-one
CID 3245800
Biflavone
CID 9980790
4H-1-Benzopyran-4-one, 2,3-dihydro-3-((4-methoxyphenyl)methylene)-6-(methylthio)-, (E)-
CID 6449192
2-(3-((3-((trifluoromethyl)thio)benzyl)oxy)phenyl)-4H-chromen-4-one (8)
CID 118987390
2-(Methylsulfonimidoyl)xanthen-9-one
CID 90668870
3-(2-Fluorophenyl)sulfanyl-2-phenylchromen-4-one
CID 141456242
(3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-fluoro-2H-chromen-4-one
CID 134962243
2-(4-Fluorophenyl)-3-phenylsulfanylchromen-4-one
CID 154714261
3-Phenylsulfanyl-2-[4-(trifluoromethyl)phenyl]chromen-4-one
CID 154714262
(3E)-2,3-Dihydro-3-((4-(methylthio)phenyl)methylene)-4H-1-benzopyran-4-one
CID 2453951
3-[[2-(4-Methylsulfonylphenoxy)phenyl]methyl]-2-phenylchromen-4-one
CID 177644748
3-(benzenesulfonyl)-3-phenyl-2H-chromen-4-one
CID 85638019

Frequently Asked Questions

What is the IUPAC name of 2-[fluoro(diphenyl)-λ4-sulfanyl]xanthen-9-one?
The IUPAC name of 2-[fluoro(diphenyl)-λ4-sulfanyl]xanthen-9-one (CID 141072662) is 2-[fluoro(diphenyl)-λ4-sulfanyl]xanthen-9-one.
What is the SMILES notation for 2-[fluoro(diphenyl)-λ4-sulfanyl]xanthen-9-one?
The canonical SMILES for 2-[fluoro(diphenyl)-λ4-sulfanyl]xanthen-9-one is O=c1c2ccccc2oc2ccc(S(F)(c3ccccc3)c3ccccc3)cc12.
What is the InChIKey of 2-[fluoro(diphenyl)-λ4-sulfanyl]xanthen-9-one?
The InChIKey is KSQGAMQCILSOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FO2S/c26-29(18-9-3-1-4-10-18,19-11-5-2-6-12-19)20-15-16-24-22(17-20)25(27)21-13-7-8-14-23(21)28-24/h1-17H.
What are the key properties of 2-[fluoro(diphenyl)-λ4-sulfanyl]xanthen-9-one?
2-[fluoro(diphenyl)-λ4-sulfanyl]xanthen-9-one has a molecular weight of 400.47 g/mol, XLogP of 7.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[fluoro(diphenyl)-λ4-sulfanyl]xanthen-9-one is sourced from PubChem (CID 141072662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).