[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-3-yl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium

C26H31F3NO5S2+ — CID 57314624

IUPAC[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-3-yl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
SMILESCC(C)(C)Oc1ccc(S([OH+]S(=O)(=O)C(F)(F)F)(c2ccc(OC(C)(C)C)cc2)c2cccnc2)cc1
InChIInChI=1S/C26H30F3NO5S2/c1-24(2,3)33-19-9-13-21(14-10-19)36(23-8-7-17-30-18-23,35-37(31,32)26(27,28)29)22-15-11-20(12-16-22)34-25(4,5)6/h7-18H,1-6H3/p+1
InChIKeyZYUKZHTXBNVCHT-UHFFFAOYSA-O
MW558.66 g/mol
LogP7.58
Rot. Bonds7

About [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-3-yl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium

[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-3-yl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium (PubChem CID 57314624) 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-3-yl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium.

Molecular Properties

Compound Name[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-3-yl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
PubChem CID57314624
Molecular FormulaC26H31F3NO5S2+
Molecular Weight558.66 g/mol
Exact Mass558.16
IUPAC Name[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-3-yl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
SMILESCC(C)(C)Oc1ccc(S([OH+]S(=O)(=O)C(F)(F)F)(c2ccc(OC(C)(C)C)cc2)c2cccnc2)cc1
InChIInChI=1S/C26H30F3NO5S2/c1-24(2,3)33-19-9-13-21(14-10-19)36(23-8-7-17-30-18-23,35-37(31,32)26(27,28)29)22-15-11-20(12-16-22)34-25(4,5)6/h7-18H,1-6H3/p+1
InChIKeyZYUKZHTXBNVCHT-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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Frequently Asked Questions

What is the IUPAC name of [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-3-yl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
The IUPAC name of [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-3-yl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium (CID 57314624) is [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-3-yl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium.
What is the SMILES notation for [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-3-yl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
The canonical SMILES for [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-3-yl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium is CC(C)(C)Oc1ccc(S([OH+]S(=O)(=O)C(F)(F)F)(c2ccc(OC(C)(C)C)cc2)c2cccnc2)cc1.
What is the InChIKey of [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-3-yl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
The InChIKey is ZYUKZHTXBNVCHT-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H30F3NO5S2/c1-24(2,3)33-19-9-13-21(14-10-19)36(23-8-7-17-30-18-23,35-37(31,32)26(27,28)29)22-15-11-20(12-16-22)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-3-yl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-3-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-3-yl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium is sourced from PubChem (CID 57314624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).