(4-phenylsulfanylphenyl)-(4-propan-2-ylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium hexafluorophosphate

C28H24F9PS2 — CID 162329267

IUPAC(4-phenylsulfanylphenyl)-(4-propan-2-ylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium hexafluorophosphate
SMILESCC(C)c1ccc([S+](c2ccc(Sc3ccccc3)cc2)c2ccc(C(F)(F)F)cc2)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C28H24F3S2.F6P/c1-20(2)21-8-14-25(15-9-21)33(26-16-10-22(11-17-26)28(29,30)31)27-18-12-24(13-19-27)32-23-6-4-3-5-7-23;1-7(2,3,4,5)6/h3-20H,1-2H3;/q+1;-1
InChIKeyWECCOAVIQAPPBH-UHFFFAOYSA-N
MW626.59 g/mol
LogP12.46
Rot. Bonds6

About (4-phenylsulfanylphenyl)-(4-propan-2-ylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium hexafluorophosphate

(4-phenylsulfanylphenyl)-(4-propan-2-ylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium hexafluorophosphate (PubChem CID 162329267) has the molecular formula C28H24F9PS2 and a molecular weight of 626.59 g/mol. Its IUPAC name is (4-phenylsulfanylphenyl)-(4-propan-2-ylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium hexafluorophosphate.

Molecular Properties

Compound Name(4-phenylsulfanylphenyl)-(4-propan-2-ylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium hexafluorophosphate
PubChem CID162329267
Molecular FormulaC28H24F9PS2
Molecular Weight626.59 g/mol
Exact Mass626.09
IUPAC Name(4-phenylsulfanylphenyl)-(4-propan-2-ylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium hexafluorophosphate
SMILESCC(C)c1ccc([S+](c2ccc(Sc3ccccc3)cc2)c2ccc(C(F)(F)F)cc2)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C28H24F3S2.F6P/c1-20(2)21-8-14-25(15-9-21)33(26-16-10-22(11-17-26)28(29,30)31)27-18-12-24(13-19-27)32-23-6-4-3-5-7-23;1-7(2,3,4,5)6/h3-20H,1-2H3;/q+1;-1
InChIKeyWECCOAVIQAPPBH-UHFFFAOYSA-N
XLogP12.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.59
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bis(4-propan-2-ylphenyl)-[4-(4-propan-2-ylphenyl)sulfanylphenyl]sulfanium
CID 88530520
phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium bromide
CID 86043947
phenyl-bis(4-phenylsulfanylphenyl)sulfanium
CID 21049843
(4-benzoylphenyl)-(4-methoxyphenyl)-(4-phenylsulfanylphenyl)sulfanium;(4-benzoylphenyl)-(4-methylphenyl)-(4-phenylsulfanylphenyl)sulfanium;(4-benzoylphenyl)-(4-phenylsulfanylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium;(4-methoxyphenyl)-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium;tetrahexafluorophosphate
CID 162126913
CID 25068654
CID 25068654
phenylsulfanylbenzene;trifluoromethylbenzene
CID 171924180
bis[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-phenylsulfanium
CID 101131128
diphenyl-[4-(4-phenylsulfanylphenyl)sulfanylphenyl]sulfanium;hexafluoroantimony(1-)
CID 71301088
antimony(5+);diphenyl-(4-phenylsulfanylphenyl)sulfanium;hexafluoride
CID 170839043
[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium diiodide
CID 71358485
diphenyl-(4-phenylsulfanylphenyl)sulfanium;[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium;tris(4-chlorophenyl)sulfanium;tris(4-methylphenyl)sulfanium
CID 159514018
diphenyl-[4-(4-phenylsulfanylphenyl)phenyl]sulfanium
CID 140741745

Frequently Asked Questions

What is the IUPAC name of (4-phenylsulfanylphenyl)-(4-propan-2-ylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium hexafluorophosphate?
The IUPAC name of (4-phenylsulfanylphenyl)-(4-propan-2-ylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium hexafluorophosphate (CID 162329267) is (4-phenylsulfanylphenyl)-(4-propan-2-ylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium hexafluorophosphate.
What is the SMILES notation for (4-phenylsulfanylphenyl)-(4-propan-2-ylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium hexafluorophosphate?
The canonical SMILES for (4-phenylsulfanylphenyl)-(4-propan-2-ylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium hexafluorophosphate is CC(C)c1ccc([S+](c2ccc(Sc3ccccc3)cc2)c2ccc(C(F)(F)F)cc2)cc1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of (4-phenylsulfanylphenyl)-(4-propan-2-ylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium hexafluorophosphate?
The InChIKey is WECCOAVIQAPPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3S2.F6P/c1-20(2)21-8-14-25(15-9-21)33(26-16-10-22(11-17-26)28(29,30)31)27-18-12-24(13-19-27)32-23-6-4-3-5-7-23;1-7(2,3,4,5)6/h3-20H,1-2H3;/q+1;-1.
What are the key properties of (4-phenylsulfanylphenyl)-(4-propan-2-ylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium hexafluorophosphate?
(4-phenylsulfanylphenyl)-(4-propan-2-ylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium hexafluorophosphate has a molecular weight of 626.59 g/mol, XLogP of 12.46, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylsulfanylphenyl)-(4-propan-2-ylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium hexafluorophosphate is sourced from PubChem (CID 162329267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).