[[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate

C29H35F3O5S2 — CID 139700220

IUPAC[[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(C)cc2)c2ccc(OC(C)(C)C)c(OC(C)(C)C)c2)cc1
InChIInChI=1S/C29H35F3O5S2/c1-20-9-13-22(14-10-20)38(23-15-11-21(2)12-16-23,37-39(33,34)29(30,31)32)24-17-18-25(35-27(3,4)5)26(19-24)36-28(6,7)8/h9-19H,1-8H3
InChIKeyWYIXOUJKSZSFHU-UHFFFAOYSA-N
MW584.72 g/mol
LogP8.72
Rot. Bonds7

About [[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate

[[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 139700220) has the molecular formula C29H35F3O5S2 and a molecular weight of 584.72 g/mol. Its IUPAC name is [[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID139700220
Molecular FormulaC29H35F3O5S2
Molecular Weight584.72 g/mol
Exact Mass584.19
IUPAC Name[[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(C)cc2)c2ccc(OC(C)(C)C)c(OC(C)(C)C)c2)cc1
InChIInChI=1S/C29H35F3O5S2/c1-20-9-13-22(14-10-20)38(23-15-11-21(2)12-16-23,37-39(33,34)29(30,31)32)24-17-18-25(35-27(3,4)5)26(19-24)36-28(6,7)8/h9-19H,1-8H3
InChIKeyWYIXOUJKSZSFHU-UHFFFAOYSA-N
XLogP8.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[tris(4-tert-butylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 57294246
[[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate
CID 57061462
(triphenyl-λ4-sulfanyl) trifluoromethanesulfonate
CID 141079280
[(4-heptanoylphenyl)-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 87103370
[[4-(2-ethylhexyl)phenyl]-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 139924156
[2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-methoxy-diphenyl-λ4-sulfane
CID 68547676
[[3-(pentafluoro-λ6-sulfanyl)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate
CID 171802848
[(4-methoxyphenyl)-bis(3-methylsulfanylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 178004081
[(3-methylphenyl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 87483023
[[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(dimethylamino)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate
CID 139700189
[4-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 3,3-dimethylbutanoate
CID 139810607
2-(4-methylphenyl)propan-2-yl trifluoromethanesulfonate
CID 101386721

Frequently Asked Questions

What is the IUPAC name of [[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate (CID 139700220) is [[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate is Cc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(C)cc2)c2ccc(OC(C)(C)C)c(OC(C)(C)C)c2)cc1.
What is the InChIKey of [[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is WYIXOUJKSZSFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3O5S2/c1-20-9-13-22(14-10-20)38(23-15-11-21(2)12-16-23,37-39(33,34)29(30,31)32)24-17-18-25(35-27(3,4)5)26(19-24)36-28(6,7)8/h9-19H,1-8H3.
What are the key properties of [[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
[[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 584.72 g/mol, XLogP of 8.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 139700220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).