[3,5-dimethyl-4-(trifluoromethyl)phenyl]-diphenylsulfanium

C21H18F3S+ — CID 58205732

IUPAC[3,5-dimethyl-4-(trifluoromethyl)phenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1C(F)(F)F
InChIInChI=1S/C21H18F3S/c1-15-13-19(14-16(2)20(15)21(22,23)24)25(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14H,1-2H3/q+1
InChIKeyQXQIDZIFSMEUFH-UHFFFAOYSA-N
MW359.44 g/mol
LogP6.42
Rot. Bonds3

About [3,5-dimethyl-4-(trifluoromethyl)phenyl]-diphenylsulfanium

[3,5-dimethyl-4-(trifluoromethyl)phenyl]-diphenylsulfanium (PubChem CID 58205732) has the molecular formula C21H18F3S+ and a molecular weight of 359.44 g/mol. Its IUPAC name is [3,5-dimethyl-4-(trifluoromethyl)phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[3,5-dimethyl-4-(trifluoromethyl)phenyl]-diphenylsulfanium
PubChem CID58205732
Molecular FormulaC21H18F3S+
Molecular Weight359.44 g/mol
Exact Mass359.11
IUPAC Name[3,5-dimethyl-4-(trifluoromethyl)phenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1C(F)(F)F
InChIInChI=1S/C21H18F3S/c1-15-13-19(14-16(2)20(15)21(22,23)24)25(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14H,1-2H3/q+1
InChIKeyQXQIDZIFSMEUFH-UHFFFAOYSA-N
XLogP6.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.44
LogP ≤ 56.42
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

(4-tert-butyl-3,5-dimethylphenyl)-diphenylsulfanium
CID 58445560
(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium chloride
CID 172691925
(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium bromide
CID 165110171
bis(3,5-dimethylphenyl)-phenylsulfanium
CID 22057408
[2-methyl-4,6-bis(trifluoromethyl)phenyl]-diphenylsulfanium
CID 158764724
5-tert-butyl-1,3-dimethyl-2-(trifluoromethyl)benzene
CID 116964832
phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium bromide
CID 86043947
(4-butyl-3,5-dimethylphenyl)-diphenylsulfanium
CID 58205684
1-methyl-3,5-diphenyl-2,4-bis(trifluoromethyl)benzene
CID 173305938
1,1,2,2,3,3-hexafluorobutane-1-sulfonate;(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium
CID 157388254
diphenyl-(2,4,6-trimethylphenyl)sulfanium;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane
CID 87878512
[4-(methoxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium
CID 164717649

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-(trifluoromethyl)phenyl]-diphenylsulfanium?
The IUPAC name of [3,5-dimethyl-4-(trifluoromethyl)phenyl]-diphenylsulfanium (CID 58205732) is [3,5-dimethyl-4-(trifluoromethyl)phenyl]-diphenylsulfanium.
What is the SMILES notation for [3,5-dimethyl-4-(trifluoromethyl)phenyl]-diphenylsulfanium?
The canonical SMILES for [3,5-dimethyl-4-(trifluoromethyl)phenyl]-diphenylsulfanium is Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1C(F)(F)F.
What is the InChIKey of [3,5-dimethyl-4-(trifluoromethyl)phenyl]-diphenylsulfanium?
The InChIKey is QXQIDZIFSMEUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3S/c1-15-13-19(14-16(2)20(15)21(22,23)24)25(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14H,1-2H3/q+1.
What are the key properties of [3,5-dimethyl-4-(trifluoromethyl)phenyl]-diphenylsulfanium?
[3,5-dimethyl-4-(trifluoromethyl)phenyl]-diphenylsulfanium has a molecular weight of 359.44 g/mol, XLogP of 6.42, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-(trifluoromethyl)phenyl]-diphenylsulfanium is sourced from PubChem (CID 58205732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).