[(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium

C28H34F3O5S2+ — CID 57264171

IUPAC[(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
SMILESCc1ccc(S([OH+]S(=O)(=O)C(F)(F)F)(c2ccc(OC(C)(C)C)cc2)c2ccc(OC(C)(C)C)cc2)cc1
InChIInChI=1S/C28H33F3O5S2/c1-20-8-14-23(15-9-20)37(36-38(32,33)28(29,30)31,24-16-10-21(11-17-24)34-26(2,3)4)25-18-12-22(13-19-25)35-27(5,6)7/h8-19H,1-7H3/p+1
InChIKeyOHMLRUJHWXSGFW-UHFFFAOYSA-O
MW571.70 g/mol
LogP8.49
Rot. Bonds7

About [(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium

[(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium (PubChem CID 57264171) has the molecular formula C28H34F3O5S2+ and a molecular weight of 571.70 g/mol. Its IUPAC name is [(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium.

Molecular Properties

Compound Name[(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
PubChem CID57264171
Molecular FormulaC28H34F3O5S2+
Molecular Weight571.70 g/mol
Exact Mass571.18
IUPAC Name[(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
SMILESCc1ccc(S([OH+]S(=O)(=O)C(F)(F)F)(c2ccc(OC(C)(C)C)cc2)c2ccc(OC(C)(C)C)cc2)cc1
InChIInChI=1S/C28H33F3O5S2/c1-20-8-14-23(15-9-20)37(36-38(32,33)28(29,30)31,24-16-10-21(11-17-24)34-26(2,3)4)25-18-12-22(13-19-25)35-27(5,6)7/h8-19H,1-7H3/p+1
InChIKeyOHMLRUJHWXSGFW-UHFFFAOYSA-O
XLogP8.49
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.70
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-Methyl-4-[(4-phenoxyphenyl)sulfonyl]benzene
CID 759355
1-Methyl-3-{4-[(4-methylphenyl)sulfonyl]phenoxy}benzene
CID 786799
N-{[4-(Benzyloxy)phenyl](methyl)-lambda4-sulfanylidene}-4-methylbenzenesulfonamide
CID 9583267
1-(Trifluoromethylsulfonyl)-4-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]benzene
CID 9846486
4-Trifluoromethylthiobenzyl 4-trifluoromethylsulfonylphenyl ether
CID 18185327
(4-Methoxyphenyl)diphenylsulfonium triflate
CID 11619123
(4-Phenoxyphenyl)diphenylsulfonium triflate
CID 16213833
Bis(4-methoxyphenyl)(phenyl)sulfonium trifluoromethanesulfonate
CID 23132938
1-Fluoro-4-[[4-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonylphenoxy]methyl]benzene
CID 6481347
4-(4-Methoxy-benzenesulfonyl)-biphenyl
CID 680106
N-{[4-(benzyloxy)phenyl](methyl)-lambda~4~-sulfanylidene}-4-methylbenzenesulfonamide
CID 7188251
1-[5,5-Bis(benzenesulfonyl)-5-fluoropenta-1,2-dienyl]-4-methoxybenzene
CID 135062258

Frequently Asked Questions

What is the IUPAC name of [(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
The IUPAC name of [(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium (CID 57264171) is [(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium.
What is the SMILES notation for [(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
The canonical SMILES for [(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium is Cc1ccc(S([OH+]S(=O)(=O)C(F)(F)F)(c2ccc(OC(C)(C)C)cc2)c2ccc(OC(C)(C)C)cc2)cc1.
What is the InChIKey of [(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
The InChIKey is OHMLRUJHWXSGFW-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H33F3O5S2/c1-20-8-14-23(15-9-20)37(36-38(32,33)28(29,30)31,24-16-10-21(11-17-24)34-26(2,3)4)25-18-12-22(13-19-25)35-27(5,6)7/h8-19H,1-7H3/p+1.
What are the key properties of [(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
[(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium has a molecular weight of 571.70 g/mol, XLogP of 8.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium is sourced from PubChem (CID 57264171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).