phenyl-bis[4-(2-phenylpropan-2-yloxy)-3-(trifluoromethoxy)phenyl]sulfanium

C38H33F6O4S+ — CID 170523606

IUPACphenyl-bis[4-(2-phenylpropan-2-yloxy)-3-(trifluoromethoxy)phenyl]sulfanium
SMILESCC(C)(Oc1ccc([S+](c2ccccc2)c2ccc(OC(C)(C)c3ccccc3)c(OC(F)(F)F)c2)cc1OC(F)(F)F)c1ccccc1
InChIInChI=1S/C38H33F6O4S/c1-35(2,26-14-8-5-9-15-26)45-31-22-20-29(24-33(31)47-37(39,40)41)49(28-18-12-7-13-19-28)30-21-23-32(34(25-30)48-38(42,43)44)46-36(3,4)27-16-10-6-11-17-27/h5-25H,1-4H3/q+1
InChIKeyBKOOFTILKMHIGL-UHFFFAOYSA-N
MW699.73 g/mol
LogP11.21
Rot. Bonds11

About phenyl-bis[4-(2-phenylpropan-2-yloxy)-3-(trifluoromethoxy)phenyl]sulfanium

phenyl-bis[4-(2-phenylpropan-2-yloxy)-3-(trifluoromethoxy)phenyl]sulfanium (PubChem CID 170523606) has the molecular formula C38H33F6O4S+ and a molecular weight of 699.73 g/mol. Its IUPAC name is phenyl-bis[4-(2-phenylpropan-2-yloxy)-3-(trifluoromethoxy)phenyl]sulfanium.

Molecular Properties

Compound Namephenyl-bis[4-(2-phenylpropan-2-yloxy)-3-(trifluoromethoxy)phenyl]sulfanium
PubChem CID170523606
Molecular FormulaC38H33F6O4S+
Molecular Weight699.73 g/mol
Exact Mass699.20
IUPAC Namephenyl-bis[4-(2-phenylpropan-2-yloxy)-3-(trifluoromethoxy)phenyl]sulfanium
SMILESCC(C)(Oc1ccc([S+](c2ccccc2)c2ccc(OC(C)(C)c3ccccc3)c(OC(F)(F)F)c2)cc1OC(F)(F)F)c1ccccc1
InChIInChI=1S/C38H33F6O4S/c1-35(2,26-14-8-5-9-15-26)45-31-22-20-29(24-33(31)47-37(39,40)41)49(28-18-12-7-13-19-28)30-21-23-32(34(25-30)48-38(42,43)44)46-36(3,4)27-16-10-6-11-17-27/h5-25H,1-4H3/q+1
InChIKeyBKOOFTILKMHIGL-UHFFFAOYSA-N
XLogP11.21
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.73
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(1-tert-butylcyclopentyl)oxy-4-(trifluoromethoxy)phenyl]-diphenylsulfanium
CID 170545450
[4-fluoro-3-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]phenyl]-diphenylsulfanium
CID 169017617
(3-methylphenyl)-phenyl-[3-(trifluoromethoxy)phenyl]sulfanium
CID 165011553
hexafluoroarsenic(1-);[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 23133025
[4-(anthracen-9-ylmethoxy)phenyl]-bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonic acid
CID 157454400
[4-(anthracen-9-ylmethoxy)phenyl]-bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 171929909
phenyl 5-oxo-2-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 177111162
[4-(1-tert-butylcyclopropyl)oxy-3-fluorophenyl]-diphenylsulfanium
CID 170523351
phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium bromide
CID 86043947
[3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-fluorophenyl]-diphenylsulfanium
CID 170523515
2,4-ditert-butyl-1-(trifluoromethoxy)benzene
CID 164683677
bis(3,4-ditert-butylphenyl)-phenylsulfanium
CID 87083589

Frequently Asked Questions

What is the IUPAC name of phenyl-bis[4-(2-phenylpropan-2-yloxy)-3-(trifluoromethoxy)phenyl]sulfanium?
The IUPAC name of phenyl-bis[4-(2-phenylpropan-2-yloxy)-3-(trifluoromethoxy)phenyl]sulfanium (CID 170523606) is phenyl-bis[4-(2-phenylpropan-2-yloxy)-3-(trifluoromethoxy)phenyl]sulfanium.
What is the SMILES notation for phenyl-bis[4-(2-phenylpropan-2-yloxy)-3-(trifluoromethoxy)phenyl]sulfanium?
The canonical SMILES for phenyl-bis[4-(2-phenylpropan-2-yloxy)-3-(trifluoromethoxy)phenyl]sulfanium is CC(C)(Oc1ccc([S+](c2ccccc2)c2ccc(OC(C)(C)c3ccccc3)c(OC(F)(F)F)c2)cc1OC(F)(F)F)c1ccccc1.
What is the InChIKey of phenyl-bis[4-(2-phenylpropan-2-yloxy)-3-(trifluoromethoxy)phenyl]sulfanium?
The InChIKey is BKOOFTILKMHIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33F6O4S/c1-35(2,26-14-8-5-9-15-26)45-31-22-20-29(24-33(31)47-37(39,40)41)49(28-18-12-7-13-19-28)30-21-23-32(34(25-30)48-38(42,43)44)46-36(3,4)27-16-10-6-11-17-27/h5-25H,1-4H3/q+1.
What are the key properties of phenyl-bis[4-(2-phenylpropan-2-yloxy)-3-(trifluoromethoxy)phenyl]sulfanium?
phenyl-bis[4-(2-phenylpropan-2-yloxy)-3-(trifluoromethoxy)phenyl]sulfanium has a molecular weight of 699.73 g/mol, XLogP of 11.21, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-bis[4-(2-phenylpropan-2-yloxy)-3-(trifluoromethoxy)phenyl]sulfanium is sourced from PubChem (CID 170523606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).