[bis(2,5-dimethylphenyl)-methyl-λ4-sulfanyl] trifluoromethanesulfonate

C18H21F3O3S2 — CID 134935864

IUPAC[bis(2,5-dimethylphenyl)-methyl-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCc1ccc(C)c(S(C)(OS(=O)(=O)C(F)(F)F)c2cc(C)ccc2C)c1
InChIInChI=1S/C18H21F3O3S2/c1-12-6-8-14(3)16(10-12)25(5,24-26(22,23)18(19,20)21)17-11-13(2)7-9-15(17)4/h6-11H,1-5H3
InChIKeyAUQYCUJAUHCYRV-UHFFFAOYSA-N
MW406.49 g/mol
LogP5.55
Rot. Bonds4

About [bis(2,5-dimethylphenyl)-methyl-λ4-sulfanyl] trifluoromethanesulfonate

[bis(2,5-dimethylphenyl)-methyl-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 134935864) has the molecular formula C18H21F3O3S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is [bis(2,5-dimethylphenyl)-methyl-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[bis(2,5-dimethylphenyl)-methyl-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID134935864
Molecular FormulaC18H21F3O3S2
Molecular Weight406.49 g/mol
Exact Mass406.09
IUPAC Name[bis(2,5-dimethylphenyl)-methyl-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCc1ccc(C)c(S(C)(OS(=O)(=O)C(F)(F)F)c2cc(C)ccc2C)c1
InChIInChI=1S/C18H21F3O3S2/c1-12-6-8-14(3)16(10-12)25(5,24-26(22,23)18(19,20)21)17-11-13(2)7-9-15(17)4/h6-11H,1-5H3
InChIKeyAUQYCUJAUHCYRV-UHFFFAOYSA-N
XLogP5.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-Methylsulfonylphenyl)-1-cyclopentenyl]-4-trifluoromethylbenzene
CID 9947309
Benzene, 1,4-dimethyl-2-[(4-methylphenyl)sulfonyl]-
CID 74553
2,5-Dimethylphenyl phenyl sulfone
CID 220987
1-Methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzene
CID 2743789
Dimesityl(trifluoromethyl)sulfonium Trifluoromethanesulfonate
CID 135397170
(Difluoromethyl)bis(2,5-dimethylphenyl)sulfonium Tetrafluoroborate
CID 139050395
(4-Methylphenyl)diphenylsulfonium triflate
CID 16213832
1-[(E)-2-(benzenesulfonyl)ethenyl]-4-(trifluoromethyl)benzene
CID 16037768
5-Methyl-5H-dibenzo[b,d]thiophen-5-ium trifluoromethanesulfonate
CID 24202431
1,1-Difluoro-4-phenylbutyl Phenyl Sulfone
CID 11716550
1-(Benzenesulfonyl)-3-(trifluoromethyl)benzene
CID 70165931
Tri-p-tolylsulfonium Trifluoromethanesulfonate
CID 21863653

Frequently Asked Questions

What is the IUPAC name of [bis(2,5-dimethylphenyl)-methyl-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [bis(2,5-dimethylphenyl)-methyl-λ4-sulfanyl] trifluoromethanesulfonate (CID 134935864) is [bis(2,5-dimethylphenyl)-methyl-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [bis(2,5-dimethylphenyl)-methyl-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [bis(2,5-dimethylphenyl)-methyl-λ4-sulfanyl] trifluoromethanesulfonate is Cc1ccc(C)c(S(C)(OS(=O)(=O)C(F)(F)F)c2cc(C)ccc2C)c1.
What is the InChIKey of [bis(2,5-dimethylphenyl)-methyl-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is AUQYCUJAUHCYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3O3S2/c1-12-6-8-14(3)16(10-12)25(5,24-26(22,23)18(19,20)21)17-11-13(2)7-9-15(17)4/h6-11H,1-5H3.
What are the key properties of [bis(2,5-dimethylphenyl)-methyl-λ4-sulfanyl] trifluoromethanesulfonate?
[bis(2,5-dimethylphenyl)-methyl-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 406.49 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(2,5-dimethylphenyl)-methyl-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 134935864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).