[4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[2-(pyridin-4-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate

C35H33F3N2O6S2 — CID 162541020

IUPAC[4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[2-(pyridin-4-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2OCc2ccncc2)c2ccccc2OCc2ccncc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C34H33N2O3S.CHF3O3S/c1-34(2,3)39-28-12-14-29(15-13-28)40(32-10-6-4-8-30(32)37-24-26-16-20-35-21-17-26)33-11-7-5-9-31(33)38-25-27-18-22-36-23-19-27;2-1(3,4)8(5,6)7/h4-23H,24-25H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyUQHCIRFMJYYZGE-UHFFFAOYSA-M
MW698.79 g/mol
LogP7.96
Rot. Bonds10

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

[4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[2-(pyridin-4-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate (PubChem CID 162541020) has the molecular formula C35H33F3N2O6S2 and a molecular weight of 698.79 g/mol. Its IUPAC name is [4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[2-(pyridin-4-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[2-(pyridin-4-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate
PubChem CID162541020
Molecular FormulaC35H33F3N2O6S2
Molecular Weight698.79 g/mol
Exact Mass698.17
IUPAC Name[4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[2-(pyridin-4-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate
SMILESCC(C)(C)Oc1ccc([S+](c2ccccc2OCc2ccncc2)c2ccccc2OCc2ccncc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C34H33N2O3S.CHF3O3S/c1-34(2,3)39-28-12-14-29(15-13-28)40(32-10-6-4-8-30(32)37-24-26-16-20-35-21-17-26)33-11-7-5-9-31(33)38-25-27-18-22-36-23-19-27;2-1(3,4)8(5,6)7/h4-23H,24-25H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyUQHCIRFMJYYZGE-UHFFFAOYSA-M
XLogP7.96
TPSA110.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.79
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[4-(4-Pyridylmethoxy)phenyl]sulfonylphenoxy]methyl]pyridine
CID 6481346
2-[(E)-2-(2,4-difluorophenyl)vinyl]-5-(2-[3-(dimethylamino)-1-propoxy]phenylsulfonyl)pyridine
CID 21099461
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
[Bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-2-yl-lambda4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 57125234
[Bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-2-yl-lambda4-sulfanyl] trifluoromethanesulfonate
CID 57125235
[Bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-4-yl-lambda4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 57173640
[Bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-4-yl-lambda4-sulfanyl] trifluoromethanesulfonate
CID 57173641
[Bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-3-yl-lambda4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 57314624
[Bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-3-yl-lambda4-sulfanyl] trifluoromethanesulfonate
CID 57314625
5-(benzenesulfonyl)-N-(2-pyridin-3-ylethyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 57430652
3-[2-[[6-[2-(2,4-difluorophenyl)ethenyl]-3-pyridinyl]sulfonyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 68535925

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[2-(pyridin-4-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate?
The IUPAC name of [4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[2-(pyridin-4-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate (CID 162541020) is [4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[2-(pyridin-4-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for [4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[2-(pyridin-4-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate?
The canonical SMILES for [4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[2-(pyridin-4-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate is CC(C)(C)Oc1ccc([S+](c2ccccc2OCc2ccncc2)c2ccccc2OCc2ccncc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[2-(pyridin-4-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate?
The InChIKey is UQHCIRFMJYYZGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H33N2O3S.CHF3O3S/c1-34(2,3)39-28-12-14-29(15-13-28)40(32-10-6-4-8-30(32)37-24-26-16-20-35-21-17-26)33-11-7-5-9-31(33)38-25-27-18-22-36-23-19-27;2-1(3,4)8(5,6)7/h4-23H,24-25H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of [4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[2-(pyridin-4-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate?
[4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[2-(pyridin-4-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate has a molecular weight of 698.79 g/mol, XLogP of 7.96, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[2-(pyridin-4-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 162541020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).