phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium bromide

C20H13BrF6S — CID 86043947

IUPACphenyl-bis[4-(trifluoromethyl)phenyl]sulfanium bromide
SMILESFC(F)(F)c1ccc([S+](c2ccccc2)c2ccc(C(F)(F)F)cc2)cc1.[Br-]
InChIInChI=1S/C20H13F6S.BrH/c21-19(22,23)14-6-10-17(11-7-14)27(16-4-2-1-3-5-16)18-12-8-15(9-13-18)20(24,25)26;/h1-13H;1H/q+1;/p-1
InChIKeyRXUUUEBWAANRLZ-UHFFFAOYSA-M
MW479.28 g/mol
LogP3.82
Rot. Bonds3

About phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium bromide

phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium bromide (PubChem CID 86043947) has the molecular formula C20H13BrF6S and a molecular weight of 479.28 g/mol. Its IUPAC name is phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium bromide.

Molecular Properties

Compound Namephenyl-bis[4-(trifluoromethyl)phenyl]sulfanium bromide
PubChem CID86043947
Molecular FormulaC20H13BrF6S
Molecular Weight479.28 g/mol
Exact Mass477.98
IUPAC Namephenyl-bis[4-(trifluoromethyl)phenyl]sulfanium bromide
SMILESFC(F)(F)c1ccc([S+](c2ccccc2)c2ccc(C(F)(F)F)cc2)cc1.[Br-]
InChIInChI=1S/C20H13F6S.BrH/c21-19(22,23)14-6-10-17(11-7-14)27(16-4-2-1-3-5-16)18-12-8-15(9-13-18)20(24,25)26;/h1-13H;1H/q+1;/p-1
InChIKeyRXUUUEBWAANRLZ-UHFFFAOYSA-M
XLogP3.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.28
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;trifluoromethanesulfonate
CID 18759328
(4-phenylsulfanylphenyl)-(4-propan-2-ylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium hexafluorophosphate
CID 162329267
phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
CID 23132999
trifluoromethylbenzene;dihydrochloride
CID 171928889
phosphane;trifluoromethylbenzene
CID 175486194
tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;triphenylsulfanium
CID 87498382
ethane;bis(trifluoromethylbenzene)
CID 142912000
1-[bromo(diphenyl)methyl]-4-(trifluoromethyl)benzene
CID 154308793
bis(4-cyclohexylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium
CID 166005175
(4-fluorophenyl)-diphenylsulfanium
CID 3497654
diphenyl-[4-(trifluoromethyl)phenyl]methanol
CID 569997
1-methyl-4-(trifluoromethyl)benzene;toluene
CID 159876070

Frequently Asked Questions

What is the IUPAC name of phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium bromide?
The IUPAC name of phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium bromide (CID 86043947) is phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium bromide.
What is the SMILES notation for phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium bromide?
The canonical SMILES for phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium bromide is FC(F)(F)c1ccc([S+](c2ccccc2)c2ccc(C(F)(F)F)cc2)cc1.[Br-].
What is the InChIKey of phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium bromide?
The InChIKey is RXUUUEBWAANRLZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H13F6S.BrH/c21-19(22,23)14-6-10-17(11-7-14)27(16-4-2-1-3-5-16)18-12-8-15(9-13-18)20(24,25)26;/h1-13H;1H/q+1;/p-1.
What are the key properties of phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium bromide?
phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium bromide has a molecular weight of 479.28 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium bromide is sourced from PubChem (CID 86043947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).