[[4-(2-ethylhexyl)phenyl]-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate

C29H35F3O3S2 — CID 139924156

IUPAC[[4-(2-ethylhexyl)phenyl]-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCCCCC(CC)Cc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H35F3O3S2/c1-5-7-8-24(6-2)21-25-13-19-28(20-14-25)36(26-15-9-22(3)10-16-26,27-17-11-23(4)12-18-27)35-37(33,34)29(30,31)32/h9-20,24H,5-8,21H2,1-4H3
InChIKeyPVJKFGUKOZXPHR-UHFFFAOYSA-N
MW552.72 g/mol
LogP9.13
Rot. Bonds11

About [[4-(2-ethylhexyl)phenyl]-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate

[[4-(2-ethylhexyl)phenyl]-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 139924156) has the molecular formula C29H35F3O3S2 and a molecular weight of 552.72 g/mol. Its IUPAC name is [[4-(2-ethylhexyl)phenyl]-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[[4-(2-ethylhexyl)phenyl]-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID139924156
Molecular FormulaC29H35F3O3S2
Molecular Weight552.72 g/mol
Exact Mass552.20
IUPAC Name[[4-(2-ethylhexyl)phenyl]-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCCCCC(CC)Cc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H35F3O3S2/c1-5-7-8-24(6-2)21-25-13-19-28(20-14-25)36(26-15-9-22(3)10-16-26,27-17-11-23(4)12-18-27)35-37(33,34)29(30,31)32/h9-20,24H,5-8,21H2,1-4H3
InChIKeyPVJKFGUKOZXPHR-UHFFFAOYSA-N
XLogP9.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [[4-(2-ethylhexyl)phenyl]-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate with MolForge

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Related Compounds

[(4-heptanoylphenyl)-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 87103370
4-ethyl-2-[(4-methylphenyl)methyl]octan-1-amine
CID 55195254
1,2,3,4,5,6-hexakis[4-(2-ethylhexyl)phenyl]benzene
CID 131637875
4-ethyl-1-(4-methylphenyl)octan-2-ol
CID 63410684
1-[2-(chloromethyl)-4-ethyloctyl]-4-methylbenzene
CID 66034803
1-[2-(chloromethyl)hexyl]-4-methylbenzene
CID 66033472
2-[(4-methylphenyl)methyl]heptan-1-amine
CID 62503996
[tris(4-tert-butylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 57294246
(2R)-2-(4-methylphenyl)sulfonyloxyhexanoic acid
CID 87372485
[[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 139700220
[tris(4-fluorophenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 87118643
1-ethoxy-4-(2-ethylhexyl)benzene
CID 91334560

Frequently Asked Questions

What is the IUPAC name of [[4-(2-ethylhexyl)phenyl]-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [[4-(2-ethylhexyl)phenyl]-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate (CID 139924156) is [[4-(2-ethylhexyl)phenyl]-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [[4-(2-ethylhexyl)phenyl]-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [[4-(2-ethylhexyl)phenyl]-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate is CCCCC(CC)Cc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of [[4-(2-ethylhexyl)phenyl]-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is PVJKFGUKOZXPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3O3S2/c1-5-7-8-24(6-2)21-25-13-19-28(20-14-25)36(26-15-9-22(3)10-16-26,27-17-11-23(4)12-18-27)35-37(33,34)29(30,31)32/h9-20,24H,5-8,21H2,1-4H3.
What are the key properties of [[4-(2-ethylhexyl)phenyl]-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
[[4-(2-ethylhexyl)phenyl]-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 552.72 g/mol, XLogP of 9.13, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(2-ethylhexyl)phenyl]-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 139924156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).