[bis(4-tert-butylphenyl)-phenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium

C27H32F3O3S2+ — CID 90912410

IUPAC[bis(4-tert-butylphenyl)-phenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
SMILESCC(C)(C)c1ccc(S([OH+]S(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H31F3O3S2/c1-25(2,3)20-12-16-23(17-13-20)34(22-10-8-7-9-11-22,33-35(31,32)27(28,29)30)24-18-14-21(15-19-24)26(4,5)6/h7-19H,1-6H3/p+1
InChIKeyBIDZVVIOVWTVTG-UHFFFAOYSA-O
MW525.68 g/mol
LogP8.42
Rot. Bonds5

About [bis(4-tert-butylphenyl)-phenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium

[bis(4-tert-butylphenyl)-phenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium (PubChem CID 90912410) has the molecular formula C27H32F3O3S2+ and a molecular weight of 525.68 g/mol. Its IUPAC name is [bis(4-tert-butylphenyl)-phenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium.

Molecular Properties

Compound Name[bis(4-tert-butylphenyl)-phenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
PubChem CID90912410
Molecular FormulaC27H32F3O3S2+
Molecular Weight525.68 g/mol
Exact Mass525.17
IUPAC Name[bis(4-tert-butylphenyl)-phenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
SMILESCC(C)(C)c1ccc(S([OH+]S(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H31F3O3S2/c1-25(2,3)20-12-16-23(17-13-20)34(22-10-8-7-9-11-22,33-35(31,32)27(28,29)30)24-18-14-21(15-19-24)26(4,5)6/h7-19H,1-6H3/p+1
InChIKeyBIDZVVIOVWTVTG-UHFFFAOYSA-O
XLogP8.42
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.68
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[bis(4-methoxyphenyl)-phenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 91040883
[(2-methylphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 91142511
[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonyloxidanium
CID 91006333
[(4-methoxy-3,5-dimethylphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 91366783
methylsulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium
CID 57183469
[bis(4-fluorophenyl)-(4-methylphenyl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 56981722
bis(4-tert-butylphenyl)-diphenyl-λ4-sulfane
CID 130316907
[1,1-difluoro-2-(2-methoxyethoxy)-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium
CID 91282794
[tris(4-tert-butylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 57294246
bromo-(4-tert-butylphenyl)-diphenyl-λ4-sulfane
CID 141160648
benzenesulfonyl-[(4-methylphenyl)-diphenyl-λ4-sulfanyl]oxidanium
CID 91335174
lithium;tert-butylbenzene;hydride;sulfuric acid
CID 173469295

Frequently Asked Questions

What is the IUPAC name of [bis(4-tert-butylphenyl)-phenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
The IUPAC name of [bis(4-tert-butylphenyl)-phenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium (CID 90912410) is [bis(4-tert-butylphenyl)-phenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium.
What is the SMILES notation for [bis(4-tert-butylphenyl)-phenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
The canonical SMILES for [bis(4-tert-butylphenyl)-phenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium is CC(C)(C)c1ccc(S([OH+]S(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of [bis(4-tert-butylphenyl)-phenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
The InChIKey is BIDZVVIOVWTVTG-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H31F3O3S2/c1-25(2,3)20-12-16-23(17-13-20)34(22-10-8-7-9-11-22,33-35(31,32)27(28,29)30)24-18-14-21(15-19-24)26(4,5)6/h7-19H,1-6H3/p+1.
What are the key properties of [bis(4-tert-butylphenyl)-phenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
[bis(4-tert-butylphenyl)-phenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium has a molecular weight of 525.68 g/mol, XLogP of 8.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(4-tert-butylphenyl)-phenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium is sourced from PubChem (CID 90912410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).