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

C26H31F3NO5S2+ — CID 57173640

IUPAC[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-4-yl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
SMILESCC(C)(C)Oc1ccc(S([OH+]S(=O)(=O)C(F)(F)F)(c2ccncc2)c2ccc(OC(C)(C)C)cc2)cc1
InChIInChI=1S/C26H30F3NO5S2/c1-24(2,3)33-19-7-11-21(12-8-19)36(23-15-17-30-18-16-23,35-37(31,32)26(27,28)29)22-13-9-20(10-14-22)34-25(4,5)6/h7-18H,1-6H3/p+1
InChIKeyLKGQZWZHOBWNMB-UHFFFAOYSA-O
MW558.66 g/mol
LogP7.58
Rot. Bonds7

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

[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-4-yl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium (PubChem CID 57173640) has the molecular formula C26H31F3NO5S2+ and a molecular weight of 558.66 g/mol. Its IUPAC name is [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-4-yl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium.

Molecular Properties

Compound Name[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-4-yl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
PubChem CID57173640
Molecular FormulaC26H31F3NO5S2+
Molecular Weight558.66 g/mol
Exact Mass558.16
IUPAC Name[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-4-yl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
SMILESCC(C)(C)Oc1ccc(S([OH+]S(=O)(=O)C(F)(F)F)(c2ccncc2)c2ccc(OC(C)(C)C)cc2)cc1
InChIInChI=1S/C26H30F3NO5S2/c1-24(2,3)33-19-7-11-21(12-8-19)36(23-15-17-30-18-16-23,35-37(31,32)26(27,28)29)22-13-9-20(10-14-22)34-25(4,5)6/h7-18H,1-6H3/p+1
InChIKeyLKGQZWZHOBWNMB-UHFFFAOYSA-O
XLogP7.58
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.66
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-(4-Pyridinyloxy)benzenesulfonic acid
CID 2760497
4-(4-Methoxyphenyl)sulfanylpyridine
CID 477958
Pyridine, 4-(2-(4-ethoxyphenylsulfonyl)ethyl)-, hydrochloride
CID 3050822
2-(((1-((4-(Trifluoromethoxy)phenyl)sulfonyl)piperidin-4-yl)methyl)thio)pyridine
CID 71800745
3-((4-((4-Methoxyphenyl)sulfonyl)piperidin-1-yl)sulfonyl)pyridine
CID 71809039
4-[[4-[4-(4-Pyridylmethoxy)phenyl]sulfonylphenoxy]methyl]pyridine
CID 6481346
5-(Methylsulfonyl)-2-(4-((trifluoromethyl)thio)phenoxy)pyridine
CID 13102690
4-[2,2-Dimethyl-6-(trifluoromethylsulfonyl)chromen-4-yl]pyridine
CID 23195825
Bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-3-ylsulfanium;trifluoromethanesulfonate
CID 23373963
2-[4-[4-(3,6-dihydro-2H-pyridin-1-yl)butoxy]phenyl]sulfonyl-5-(trifluoromethyl)pyridine
CID 23393370
(2R)-2-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-3-methyl-3-pyridin-4-ylsulfanylbutanoic acid
CID 53645725
[Bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-2-yl-lambda4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 57125234

Frequently Asked Questions

What is the IUPAC name of [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-4-yl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
The IUPAC name of [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-4-yl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium (CID 57173640) is [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-4-yl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium.
What is the SMILES notation for [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-4-yl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
The canonical SMILES for [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-4-yl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium is CC(C)(C)Oc1ccc(S([OH+]S(=O)(=O)C(F)(F)F)(c2ccncc2)c2ccc(OC(C)(C)C)cc2)cc1.
What is the InChIKey of [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-4-yl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
The InChIKey is LKGQZWZHOBWNMB-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H30F3NO5S2/c1-24(2,3)33-19-7-11-21(12-8-19)36(23-15-17-30-18-16-23,35-37(31,32)26(27,28)29)22-13-9-20(10-14-22)34-25(4,5)6/h7-18H,1-6H3/p+1.
What are the key properties of [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-4-yl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-4-yl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium has a molecular weight of 558.66 g/mol, XLogP of 7.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-4-yl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium is sourced from PubChem (CID 57173640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).