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

C26H30F3NO5S2 — CID 57125235

IUPAC[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-2-yl-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCC(C)(C)Oc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(OC(C)(C)C)cc2)c2ccccn2)cc1
InChIInChI=1S/C26H30F3NO5S2/c1-24(2,3)33-19-10-14-21(15-11-19)36(23-9-7-8-18-30-23,35-37(31,32)26(27,28)29)22-16-12-20(13-17-22)34-25(4,5)6/h7-18H,1-6H3
InChIKeyXCNVMWLOQAUJRF-UHFFFAOYSA-N
MW557.66 g/mol
LogP7.50
Rot. Bonds7

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

[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-2-yl-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 57125235) 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-2-yl-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-2-yl-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID57125235
Molecular FormulaC26H30F3NO5S2
Molecular Weight557.66 g/mol
Exact Mass557.15
IUPAC Name[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-2-yl-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCC(C)(C)Oc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(OC(C)(C)C)cc2)c2ccccn2)cc1
InChIInChI=1S/C26H30F3NO5S2/c1-24(2,3)33-19-10-14-21(15-11-19)36(23-9-7-8-18-30-23,35-37(31,32)26(27,28)29)22-16-12-20(13-17-22)34-25(4,5)6/h7-18H,1-6H3
InChIKeyXCNVMWLOQAUJRF-UHFFFAOYSA-N
XLogP7.50
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.66
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-2-yl-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-2-yl-λ4-sulfanyl] trifluoromethanesulfonate (CID 57125235) is [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-2-yl-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-2-yl-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-2-yl-λ4-sulfanyl] trifluoromethanesulfonate is CC(C)(C)Oc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(OC(C)(C)C)cc2)c2ccccn2)cc1.
What is the InChIKey of [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-2-yl-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is XCNVMWLOQAUJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3NO5S2/c1-24(2,3)33-19-10-14-21(15-11-19)36(23-9-7-8-18-30-23,35-37(31,32)26(27,28)29)22-16-12-20(13-17-22)34-25(4,5)6/h7-18H,1-6H3.
What are the key properties of [bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-2-yl-λ4-sulfanyl] trifluoromethanesulfonate?
[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-2-yl-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 557.66 g/mol, XLogP of 7.50, 7 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-2-yl-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 57125235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).