bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1-tert-butyl-4-methylbenzene;(4-tert-butylphenyl)iodanium

C25H30F9IO6S3 — CID 161147024

IUPACbis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1-tert-butyl-4-methylbenzene;(4-tert-butylphenyl)iodanium
SMILESCC(C)(C)c1ccc([IH+])cc1.Cc1ccc(C(C)(C)C)cc1.O=S(=O)([C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H16.C10H14I.C4F9O6S3/c1-9-5-7-10(8-6-9)11(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8;5-2(6,7)20(14,15)1(21(16,17)3(8,9)10)22(18,19)4(11,12)13/h5-8H,1-4H3;4-7,11H,1-3H3;/q;+1;-1
InChIKeyUOEQEBOZEPQVJM-UHFFFAOYSA-N
MW820.60 g/mol
LogP3.97
Rot. Bonds3

About bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1-tert-butyl-4-methylbenzene;(4-tert-butylphenyl)iodanium

bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1-tert-butyl-4-methylbenzene;(4-tert-butylphenyl)iodanium (PubChem CID 161147024) has the molecular formula C25H30F9IO6S3 and a molecular weight of 820.60 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1-tert-butyl-4-methylbenzene;(4-tert-butylphenyl)iodanium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1-tert-butyl-4-methylbenzene;(4-tert-butylphenyl)iodanium
PubChem CID161147024
Molecular FormulaC25H30F9IO6S3
Molecular Weight820.60 g/mol
Exact Mass820.01
IUPAC Namebis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1-tert-butyl-4-methylbenzene;(4-tert-butylphenyl)iodanium
SMILESCC(C)(C)c1ccc([IH+])cc1.Cc1ccc(C(C)(C)C)cc1.O=S(=O)([C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H16.C10H14I.C4F9O6S3/c1-9-5-7-10(8-6-9)11(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8;5-2(6,7)20(14,15)1(21(16,17)3(8,9)10)22(18,19)4(11,12)13/h5-8H,1-4H3;4-7,11H,1-3H3;/q;+1;-1
InChIKeyUOEQEBOZEPQVJM-UHFFFAOYSA-N
XLogP3.97
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500820.60
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

bis(4-tert-butylphenyl)iodanium;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane
CID 162111776
1-tert-butyl-4-methylbenzene
CID 163486601
tetrakis(1-tert-butyl-4-methylbenzene);ethane
CID 163240916
2-(4-methylphenyl)propan-2-yl trifluoromethanesulfonate
CID 101386721
[4-(4-tert-butylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 145339056
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propan-2-one
CID 63409816
4,4,4-trifluoro-2-(4-methylphenyl)butan-2-ol
CID 102471163
1-tert-butyl-4-methylbenzene;dibromozinc
CID 174651577
tris(4-tert-butylbenzenethiol);tris(trifluoromethanesulfonic acid)
CID 171928111
1-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 25017943
1-[difluoro-(4-methylphenyl)methyl]-4-methylbenzene
CID 14938913
1-fluoro-1-(4-methylphenyl)ethanethiol
CID 145074057

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1-tert-butyl-4-methylbenzene;(4-tert-butylphenyl)iodanium?
The IUPAC name of bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1-tert-butyl-4-methylbenzene;(4-tert-butylphenyl)iodanium (CID 161147024) is bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1-tert-butyl-4-methylbenzene;(4-tert-butylphenyl)iodanium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1-tert-butyl-4-methylbenzene;(4-tert-butylphenyl)iodanium?
The canonical SMILES for bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1-tert-butyl-4-methylbenzene;(4-tert-butylphenyl)iodanium is CC(C)(C)c1ccc([IH+])cc1.Cc1ccc(C(C)(C)C)cc1.O=S(=O)([C-](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1-tert-butyl-4-methylbenzene;(4-tert-butylphenyl)iodanium?
The InChIKey is UOEQEBOZEPQVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16.C10H14I.C4F9O6S3/c1-9-5-7-10(8-6-9)11(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8;5-2(6,7)20(14,15)1(21(16,17)3(8,9)10)22(18,19)4(11,12)13/h5-8H,1-4H3;4-7,11H,1-3H3;/q;+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1-tert-butyl-4-methylbenzene;(4-tert-butylphenyl)iodanium?
bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1-tert-butyl-4-methylbenzene;(4-tert-butylphenyl)iodanium has a molecular weight of 820.60 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;1-tert-butyl-4-methylbenzene;(4-tert-butylphenyl)iodanium is sourced from PubChem (CID 161147024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).