bis(2,2-difluoropropan-1-ol);[4-(4-iodophenoxy)phenyl]-diphenylsulfanium;(4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium

C50H42F10I2O3S2+2 — CID 165020853

IUPACbis(2,2-difluoropropan-1-ol);[4-(4-iodophenoxy)phenyl]-diphenylsulfanium;(4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium
SMILESCC(F)(F)CO.CC(F)(F)CO.FC(F)(F)c1ccc([S+](c2ccc(I)cc2)c2ccc(C(F)(F)F)cc2)cc1.Ic1ccc(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C24H18IOS.C20H12F6IS.2C3H6F2O/c25-19-11-13-20(14-12-19)26-21-15-17-24(18-16-21)27(22-7-3-1-4-8-22)23-9-5-2-6-10-23;21-19(22,23)13-1-7-16(8-2-13)28(18-11-5-15(27)6-12-18)17-9-3-14(4-10-17)20(24,25)26;2*1-3(4,5)2-6/h1-18H;1-12H;2*6H,2H2,1H3/q2*+1;;
InChIKeyLDDDFQNCSVRZSN-UHFFFAOYSA-N
MW1198.80 g/mol
LogP15.87
Rot. Bonds10

About bis(2,2-difluoropropan-1-ol);[4-(4-iodophenoxy)phenyl]-diphenylsulfanium;(4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium

bis(2,2-difluoropropan-1-ol);[4-(4-iodophenoxy)phenyl]-diphenylsulfanium;(4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium (PubChem CID 165020853) has the molecular formula C50H42F10I2O3S2+2 and a molecular weight of 1198.80 g/mol. Its IUPAC name is bis(2,2-difluoropropan-1-ol);[4-(4-iodophenoxy)phenyl]-diphenylsulfanium;(4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium.

Molecular Properties

Compound Namebis(2,2-difluoropropan-1-ol);[4-(4-iodophenoxy)phenyl]-diphenylsulfanium;(4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium
PubChem CID165020853
Molecular FormulaC50H42F10I2O3S2+2
Molecular Weight1198.80 g/mol
Exact Mass1198.05
IUPAC Namebis(2,2-difluoropropan-1-ol);[4-(4-iodophenoxy)phenyl]-diphenylsulfanium;(4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium
SMILESCC(F)(F)CO.CC(F)(F)CO.FC(F)(F)c1ccc([S+](c2ccc(I)cc2)c2ccc(C(F)(F)F)cc2)cc1.Ic1ccc(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C24H18IOS.C20H12F6IS.2C3H6F2O/c25-19-11-13-20(14-12-19)26-21-15-17-24(18-16-21)27(22-7-3-1-4-8-22)23-9-5-2-6-10-23;21-19(22,23)13-1-7-16(8-2-13)28(18-11-5-15(27)6-12-18)17-9-3-14(4-10-17)20(24,25)26;2*1-3(4,5)2-6/h1-18H;1-12H;2*6H,2H2,1H3/q2*+1;;
InChIKeyLDDDFQNCSVRZSN-UHFFFAOYSA-N
XLogP15.87
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001198.80
LogP ≤ 515.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-Bis(4-methylphenyl)sulfoniophenoxy]phenyl]-bis(4-methylphenyl)sulfanium;bis(trifluoromethanesulfonate)
CID 21863624
[4-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]phenyl]-bis(4-tert-butylphenyl)sulfanium;bis(trifluoromethanesulfonate)
CID 21863642
[4-[4-[4-[4-Bis(4-methylphenyl)sulfoniophenoxy]phenyl]iodoniophenoxy]phenyl]-bis(4-methylphenyl)sulfanium;tris(trifluoromethanesulfonate)
CID 21964680
[4-[4-[4-[4-Bis(2,4-dimethylphenyl)sulfoniophenoxy]phenyl]iodoniophenoxy]phenyl]-bis(2,4-dimethylphenyl)sulfanium;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 21964743
[4-[4-[4-[4-Bis(2,4,6-trimethylphenyl)sulfoniophenoxy]phenyl]iodoniophenoxy]phenyl]-bis(2,4,6-trimethylphenyl)sulfanium;tris(trifluoromethanesulfonate)
CID 21964928
[4-[4-[4-[4-Bis(2,4,6-trimethylphenyl)sulfoniophenoxy]phenyl]iodoniophenoxy]phenyl]-bis(2,4,6-trimethylphenyl)sulfanium;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 21964932
[4-[4-[4-[4-Bis(4-methylphenyl)sulfoniophenoxy]phenyl]iodoniophenoxy]phenyl]-bis(4-methylphenyl)sulfanium;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 21965037
[4-[4-[4-[4-Bis(2,4-dimethylphenyl)sulfoniophenoxy]phenyl]iodoniophenoxy]phenyl]-bis(2,4-dimethylphenyl)sulfanium;tris(trifluoromethanesulfonate)
CID 21965085
(4-Butoxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
CID 22316225
(4-Octoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 22728563
[4-[(2-Methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 23133162
(4-Butoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 23133216

Frequently Asked Questions

What is the IUPAC name of bis(2,2-difluoropropan-1-ol);[4-(4-iodophenoxy)phenyl]-diphenylsulfanium;(4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium?
The IUPAC name of bis(2,2-difluoropropan-1-ol);[4-(4-iodophenoxy)phenyl]-diphenylsulfanium;(4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium (CID 165020853) is bis(2,2-difluoropropan-1-ol);[4-(4-iodophenoxy)phenyl]-diphenylsulfanium;(4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium.
What is the SMILES notation for bis(2,2-difluoropropan-1-ol);[4-(4-iodophenoxy)phenyl]-diphenylsulfanium;(4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium?
The canonical SMILES for bis(2,2-difluoropropan-1-ol);[4-(4-iodophenoxy)phenyl]-diphenylsulfanium;(4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium is CC(F)(F)CO.CC(F)(F)CO.FC(F)(F)c1ccc([S+](c2ccc(I)cc2)c2ccc(C(F)(F)F)cc2)cc1.Ic1ccc(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of bis(2,2-difluoropropan-1-ol);[4-(4-iodophenoxy)phenyl]-diphenylsulfanium;(4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium?
The InChIKey is LDDDFQNCSVRZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18IOS.C20H12F6IS.2C3H6F2O/c25-19-11-13-20(14-12-19)26-21-15-17-24(18-16-21)27(22-7-3-1-4-8-22)23-9-5-2-6-10-23;21-19(22,23)13-1-7-16(8-2-13)28(18-11-5-15(27)6-12-18)17-9-3-14(4-10-17)20(24,25)26;2*1-3(4,5)2-6/h1-18H;1-12H;2*6H,2H2,1H3/q2*+1;;.
What are the key properties of bis(2,2-difluoropropan-1-ol);[4-(4-iodophenoxy)phenyl]-diphenylsulfanium;(4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium?
bis(2,2-difluoropropan-1-ol);[4-(4-iodophenoxy)phenyl]-diphenylsulfanium;(4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium has a molecular weight of 1198.80 g/mol, XLogP of 15.87, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-difluoropropan-1-ol);[4-(4-iodophenoxy)phenyl]-diphenylsulfanium;(4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium is sourced from PubChem (CID 165020853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).