[2,2,3,3,3-pentafluoro-1,1-bis(phenylsulfanyl)propyl]benzene

C21H15F5S2 — CID 11729607

IUPAC[2,2,3,3,3-pentafluoro-1,1-bis(phenylsulfanyl)propyl]benzene
SMILESFC(F)(F)C(F)(F)C(Sc1ccccc1)(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C21H15F5S2/c22-20(23,21(24,25)26)19(16-10-4-1-5-11-16,27-17-12-6-2-7-13-17)28-18-14-8-3-9-15-18/h1-15H
InChIKeyPPIXXALLNQGMEW-UHFFFAOYSA-N
MW426.48 g/mol
LogP7.62
Rot. Bonds6

About [2,2,3,3,3-pentafluoro-1,1-bis(phenylsulfanyl)propyl]benzene

[2,2,3,3,3-pentafluoro-1,1-bis(phenylsulfanyl)propyl]benzene (PubChem CID 11729607) has the molecular formula C21H15F5S2 and a molecular weight of 426.48 g/mol. Its IUPAC name is [2,2,3,3,3-pentafluoro-1,1-bis(phenylsulfanyl)propyl]benzene.

Molecular Properties

Compound Name[2,2,3,3,3-pentafluoro-1,1-bis(phenylsulfanyl)propyl]benzene
PubChem CID11729607
Molecular FormulaC21H15F5S2
Molecular Weight426.48 g/mol
Exact Mass426.05
IUPAC Name[2,2,3,3,3-pentafluoro-1,1-bis(phenylsulfanyl)propyl]benzene
SMILESFC(F)(F)C(F)(F)C(Sc1ccccc1)(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C21H15F5S2/c22-20(23,21(24,25)26)19(16-10-4-1-5-11-16,27-17-12-6-2-7-13-17)28-18-14-8-3-9-15-18/h1-15H
InChIKeyPPIXXALLNQGMEW-UHFFFAOYSA-N
XLogP7.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

Alpha,alpha-bis(phenylthio)toluene
CID 608010
p-Bis((phenylthio)methyl)benzene
CID 611565
1-Propene, 3,3,3-Trifluoro-1,1,2-tris(phenylthio)-
CID 616198
Benzene, 1,1'-[(1-phenylethylidene)bis(thio)]bis-
CID 4296225
4-Biphenylyl phenyl sulfide
CID 4387159
(4-Methylphenyl)diphenylsulfonium triflate
CID 16213832
p-(Trifluoromethyl)phenyl p-tolyl sulfide
CID 10707001
2-(Trifluoromethylthio)biphenyl
CID 10923065
1-[(Phenylmethyl)thio]-4-(trifluoromethyl)benzene
CID 11414500
1,1'-Sulfanediylbis(4-(trifluoromethyl)benzene)
CID 12776871
4-Trifluoromethylsulfanyl-biphenyl
CID 19601797
Benzhydrylsulfanylbenzene
CID 225271

Frequently Asked Questions

What is the IUPAC name of [2,2,3,3,3-pentafluoro-1,1-bis(phenylsulfanyl)propyl]benzene?
The IUPAC name of [2,2,3,3,3-pentafluoro-1,1-bis(phenylsulfanyl)propyl]benzene (CID 11729607) is [2,2,3,3,3-pentafluoro-1,1-bis(phenylsulfanyl)propyl]benzene.
What is the SMILES notation for [2,2,3,3,3-pentafluoro-1,1-bis(phenylsulfanyl)propyl]benzene?
The canonical SMILES for [2,2,3,3,3-pentafluoro-1,1-bis(phenylsulfanyl)propyl]benzene is FC(F)(F)C(F)(F)C(Sc1ccccc1)(Sc1ccccc1)c1ccccc1.
What is the InChIKey of [2,2,3,3,3-pentafluoro-1,1-bis(phenylsulfanyl)propyl]benzene?
The InChIKey is PPIXXALLNQGMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F5S2/c22-20(23,21(24,25)26)19(16-10-4-1-5-11-16,27-17-12-6-2-7-13-17)28-18-14-8-3-9-15-18/h1-15H.
What are the key properties of [2,2,3,3,3-pentafluoro-1,1-bis(phenylsulfanyl)propyl]benzene?
[2,2,3,3,3-pentafluoro-1,1-bis(phenylsulfanyl)propyl]benzene has a molecular weight of 426.48 g/mol, XLogP of 7.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,3,3,3-pentafluoro-1,1-bis(phenylsulfanyl)propyl]benzene is sourced from PubChem (CID 11729607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).