bis(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium

C24H24F3S+ — CID 163603392

IUPACbis(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium
SMILESCc1cc(C)cc([S+](c2cc(C)cc(C)c2)c2cc(C)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C24H24F3S/c1-15-6-16(2)10-21(9-15)28(22-11-17(3)7-18(4)12-22)23-13-19(5)8-20(14-23)24(25,26)27/h6-14H,1-5H3/q+1
InChIKeyBUIMSPQIAPJIHF-UHFFFAOYSA-N
MW401.52 g/mol
LogP7.34
Rot. Bonds3

About bis(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium

bis(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium (PubChem CID 163603392) has the molecular formula C24H24F3S+ and a molecular weight of 401.52 g/mol. Its IUPAC name is bis(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium.

Molecular Properties

Compound Namebis(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium
PubChem CID163603392
Molecular FormulaC24H24F3S+
Molecular Weight401.52 g/mol
Exact Mass401.15
IUPAC Namebis(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium
SMILESCc1cc(C)cc([S+](c2cc(C)cc(C)c2)c2cc(C)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C24H24F3S/c1-15-6-16(2)10-21(9-15)28(22-11-17(3)7-18(4)12-22)23-13-19(5)8-20(14-23)24(25,26)27/h6-14H,1-5H3/q+1
InChIKeyBUIMSPQIAPJIHF-UHFFFAOYSA-N
XLogP7.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.52
LogP ≤ 57.34
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

bis(4-tert-butylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium
CID 163603393
[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)sulfanium
CID 157149244
1,3-dimethyl-5-(trifluoromethyl)benzene;ethane
CID 143497301
bis(3-methylsulfonylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium
CID 157242036
bis(3,5-difluorophenyl)-phenylsulfanium;bis(3-fluorophenyl)-phenylsulfanium;[3,5-bis(trifluoromethyl)phenyl]-bis[3-methyl-5-(trifluoromethyl)phenyl]sulfanium;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-phenylsulfanium;(3-methylphenyl)-bis[3-(trifluoromethyl)phenyl]sulfanium;(3-methylphenyl)-phenyl-[3-(trifluoromethyl)phenyl]sulfanium;tris(3,5-difluorophenyl)sulfanium
CID 159676734
1-[difluoro(iodo)methyl]-3-methyl-5-(trifluoromethyl)benzene
CID 131977806
1-methyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzene
CID 142829661
1-[2-(3,5-dimethylphenyl)-1,1,2,2-tetrafluoroethyl]-3,5-dimethylbenzene
CID 139607359
bis(3,5-difluorophenyl)-(3-fluorophenyl)sulfanium;bis(3,5-difluorophenyl)-phenylsulfanium;bis[3-methyl-5-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]sulfanium;[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-phenylsulfanium;(2-fluorophenyl)-diphenylsulfanium;(3-methylphenyl)-bis[3-(trifluoromethyl)phenyl]sulfanium;[3-methyl-5-(trifluoromethyl)phenyl]-bis[3-(trifluoromethyl)phenyl]sulfanium;phenyl-bis[3-(trifluoromethyl)phenyl]sulfanium;tris(3,5-difluorophenyl)sulfanium;tris(3-fluorophenyl)sulfanium
CID 163816280
bis(3,5-dimethylphenyl)-phenylsulfanium
CID 22057408
bis(3,5-difluorophenyl)-(3-fluorophenyl)sulfanium;bis(3-fluorophenyl)-phenylsulfanium;bis[3-methyl-5-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)phenyl]sulfanium;(2,6-difluorophenyl)-diphenylsulfanium;(2-fluorophenyl)-diphenylsulfanium;(3-methylphenyl)-bis[3-(trifluoromethyl)phenyl]sulfanium;[3-methyl-5-(trifluoromethyl)phenyl]-bis[3-(trifluoromethyl)phenyl]sulfanium;phenyl-bis[3-(trifluoromethyl)phenyl]sulfanium;tris(3,5-difluorophenyl)sulfanium;tris(3-fluorophenyl)sulfanium
CID 167690005
bis(3,5-dimethylphenyl)-(4-fluorophenyl)sulfanium bromide
CID 131733660

Frequently Asked Questions

What is the IUPAC name of bis(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium?
The IUPAC name of bis(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium (CID 163603392) is bis(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium.
What is the SMILES notation for bis(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium?
The canonical SMILES for bis(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium is Cc1cc(C)cc([S+](c2cc(C)cc(C)c2)c2cc(C)cc(C(F)(F)F)c2)c1.
What is the InChIKey of bis(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium?
The InChIKey is BUIMSPQIAPJIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3S/c1-15-6-16(2)10-21(9-15)28(22-11-17(3)7-18(4)12-22)23-13-19(5)8-20(14-23)24(25,26)27/h6-14H,1-5H3/q+1.
What are the key properties of bis(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium?
bis(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium has a molecular weight of 401.52 g/mol, XLogP of 7.34, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-dimethylphenyl)-[3-methyl-5-(trifluoromethyl)phenyl]sulfanium is sourced from PubChem (CID 163603392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).