bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-3-ylsulfanium;trifluoromethanesulfonate

C26H30F3NO5S2 — CID 23373963

IUPACbis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-3-ylsulfanium;trifluoromethanesulfonate
SMILESCC(C)(C)Oc1ccc([S+](c2ccc(OC(C)(C)C)cc2)c2cccnc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H30NO2S.CHF3O3S/c1-24(2,3)27-19-9-13-21(14-10-19)29(23-8-7-17-26-18-23)22-15-11-20(12-16-22)28-25(4,5)6;2-1(3,4)8(5,6)7/h7-18H,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyUXVFYWOSPTWXDQ-UHFFFAOYSA-M
MW557.66 g/mol
LogP6.58
Rot. Bonds5

About bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-3-ylsulfanium;trifluoromethanesulfonate

bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-3-ylsulfanium;trifluoromethanesulfonate (PubChem CID 23373963) has the molecular formula C26H30F3NO5S2 and a molecular weight of 557.66 g/mol. Its IUPAC name is bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-3-ylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namebis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-3-ylsulfanium;trifluoromethanesulfonate
PubChem CID23373963
Molecular FormulaC26H30F3NO5S2
Molecular Weight557.66 g/mol
Exact Mass557.15
IUPAC Namebis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-3-ylsulfanium;trifluoromethanesulfonate
SMILESCC(C)(C)Oc1ccc([S+](c2ccc(OC(C)(C)C)cc2)c2cccnc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H30NO2S.CHF3O3S/c1-24(2,3)27-19-9-13-21(14-10-19)29(23-8-7-17-26-18-23)22-15-11-20(12-16-22)28-25(4,5)6;2-1(3,4)8(5,6)7/h7-18H,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyUXVFYWOSPTWXDQ-UHFFFAOYSA-M
XLogP6.58
TPSA88.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.66
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-ylsulfanium;trifluoromethanesulfonate?
The IUPAC name of bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-3-ylsulfanium;trifluoromethanesulfonate (CID 23373963) is bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-3-ylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-3-ylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-3-ylsulfanium;trifluoromethanesulfonate is CC(C)(C)Oc1ccc([S+](c2ccc(OC(C)(C)C)cc2)c2cccnc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-3-ylsulfanium;trifluoromethanesulfonate?
The InChIKey is UXVFYWOSPTWXDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H30NO2S.CHF3O3S/c1-24(2,3)27-19-9-13-21(14-10-19)29(23-8-7-17-26-18-23)22-15-11-20(12-16-22)28-25(4,5)6;2-1(3,4)8(5,6)7/h7-18H,1-6H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-3-ylsulfanium;trifluoromethanesulfonate?
bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-3-ylsulfanium;trifluoromethanesulfonate has a molecular weight of 557.66 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-3-ylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 23373963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).