[2-methyl-4,6-bis(trifluoromethyl)phenyl]-diphenylsulfanium

C21H15F6S+ — CID 158764724

IUPAC[2-methyl-4,6-bis(trifluoromethyl)phenyl]-diphenylsulfanium
SMILESCc1cc(C(F)(F)F)cc(C(F)(F)F)c1[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C21H15F6S/c1-14-12-15(20(22,23)24)13-18(21(25,26)27)19(14)28(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13H,1H3/q+1
InChIKeyHHOFKOXNWOCHEF-UHFFFAOYSA-N
MW413.41 g/mol
LogP7.13
Rot. Bonds3

About [2-methyl-4,6-bis(trifluoromethyl)phenyl]-diphenylsulfanium

[2-methyl-4,6-bis(trifluoromethyl)phenyl]-diphenylsulfanium (PubChem CID 158764724) has the molecular formula C21H15F6S+ and a molecular weight of 413.41 g/mol. Its IUPAC name is [2-methyl-4,6-bis(trifluoromethyl)phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[2-methyl-4,6-bis(trifluoromethyl)phenyl]-diphenylsulfanium
PubChem CID158764724
Molecular FormulaC21H15F6S+
Molecular Weight413.41 g/mol
Exact Mass413.08
IUPAC Name[2-methyl-4,6-bis(trifluoromethyl)phenyl]-diphenylsulfanium
SMILESCc1cc(C(F)(F)F)cc(C(F)(F)F)c1[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C21H15F6S/c1-14-12-15(20(22,23)24)13-18(21(25,26)27)19(14)28(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13H,1H3/q+1
InChIKeyHHOFKOXNWOCHEF-UHFFFAOYSA-N
XLogP7.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.41
LogP ≤ 57.13
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-(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
3,5-bis(trifluoromethyl)benzenesulfonate;diphenyl-(2,4,6-trimethylphenyl)sulfanium
CID 22316195
(4-methylphenyl)-[4-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium
CID 163549423
diphenyl-(2,4,6-trimethylphenyl)sulfanium;hexafluoroantimony(1-)
CID 23133103
[3,5-dimethyl-4-(trifluoromethyl)phenyl]-diphenylsulfanium
CID 58205732
1-phenylethenyl-[2,4,6-tris(trifluoromethyl)phenyl]phosphane
CID 134934615
[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium
CID 157149244
tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;triphenylsulfanium
CID 87498382
[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
CID 22057150
phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium bromide
CID 86043947
2-[2-methyl-3,5-bis(trifluoromethyl)phenyl]pyridine
CID 144740114
phenyl-bis[2,4,6-tris(trifluoromethyl)phenyl]borane
CID 132564251

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4,6-bis(trifluoromethyl)phenyl]-diphenylsulfanium?
The IUPAC name of [2-methyl-4,6-bis(trifluoromethyl)phenyl]-diphenylsulfanium (CID 158764724) is [2-methyl-4,6-bis(trifluoromethyl)phenyl]-diphenylsulfanium.
What is the SMILES notation for [2-methyl-4,6-bis(trifluoromethyl)phenyl]-diphenylsulfanium?
The canonical SMILES for [2-methyl-4,6-bis(trifluoromethyl)phenyl]-diphenylsulfanium is Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1[S+](c1ccccc1)c1ccccc1.
What is the InChIKey of [2-methyl-4,6-bis(trifluoromethyl)phenyl]-diphenylsulfanium?
The InChIKey is HHOFKOXNWOCHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6S/c1-14-12-15(20(22,23)24)13-18(21(25,26)27)19(14)28(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13H,1H3/q+1.
What are the key properties of [2-methyl-4,6-bis(trifluoromethyl)phenyl]-diphenylsulfanium?
[2-methyl-4,6-bis(trifluoromethyl)phenyl]-diphenylsulfanium has a molecular weight of 413.41 g/mol, XLogP of 7.13, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4,6-bis(trifluoromethyl)phenyl]-diphenylsulfanium is sourced from PubChem (CID 158764724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).