[4-[(2-hydroxy-3,5-diiodophenyl)methoxy]phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium

C27H17F6I2O2S+ — CID 165155241

IUPAC[4-[(2-hydroxy-3,5-diiodophenyl)methoxy]phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium
SMILESOc1c(I)cc(I)cc1COc1ccc([S+](c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H16F6I2O2S/c28-26(29,30)17-1-7-21(8-2-17)38(22-9-3-18(4-10-22)27(31,32)33)23-11-5-20(6-12-23)37-15-16-13-19(34)14-24(35)25(16)36/h1-14H,15H2/p+1
InChIKeyUHRGLEJIQPUREG-UHFFFAOYSA-O
MW773.29 g/mol
LogP9.31
Rot. Bonds6

About [4-[(2-hydroxy-3,5-diiodophenyl)methoxy]phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium

[4-[(2-hydroxy-3,5-diiodophenyl)methoxy]phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium (PubChem CID 165155241) has the molecular formula C27H17F6I2O2S+ and a molecular weight of 773.29 g/mol. Its IUPAC name is [4-[(2-hydroxy-3,5-diiodophenyl)methoxy]phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium.

Molecular Properties

Compound Name[4-[(2-hydroxy-3,5-diiodophenyl)methoxy]phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium
PubChem CID165155241
Molecular FormulaC27H17F6I2O2S+
Molecular Weight773.29 g/mol
Exact Mass772.89
IUPAC Name[4-[(2-hydroxy-3,5-diiodophenyl)methoxy]phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium
SMILESOc1c(I)cc(I)cc1COc1ccc([S+](c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H16F6I2O2S/c28-26(29,30)17-1-7-21(8-2-17)38(22-9-3-18(4-10-22)27(31,32)33)23-11-5-20(6-12-23)37-15-16-13-19(34)14-24(35)25(16)36/h1-14H,15H2/p+1
InChIKeyUHRGLEJIQPUREG-UHFFFAOYSA-O
XLogP9.31
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.29
LogP ≤ 59.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-[(4-dibenzothiophen-5-ium-5-ylphenoxy)methyl]-4,6-diiodophenol
CID 166037499
2-[(4-hydroxyphenoxy)methyl]-5-(trifluoromethyl)phenol
CID 117221218
2-[(4-methylphenoxy)methyl]-5-(trifluoromethyl)phenol
CID 117221211
1-ethyl-2-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 171509620
6-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]-1-benzofuran
CID 117185533
1-phenylmethoxy-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol
CID 159669707
[4-(iodomethyl)phenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium
CID 143507699
tris[4-[[3,5-diiodo-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]sulfanium
CID 169076981
bis(3,5-difluoro-4-hydroxyphenyl)-(4-iodophenyl)sulfanium;bis[4-hydroxy-3,5-bis(trifluoromethyl)phenyl]-(4-iodophenyl)sulfanium;bis(4-iodophenyl)-[4-(trifluoromethyl)phenyl]sulfanium;(4-fluorophenyl)-bis(4-iodophenyl)sulfanium
CID 159481311
2-[(3-hydroxyphenoxy)methyl]-5-(trifluoromethyl)phenol
CID 117221115
2-amino-5-[[4-(trifluoromethyl)phenoxy]methyl]phenol
CID 117220491
2-(phenoxymethyl)-1,4-bis(trifluoromethyl)benzene
CID 141120008

Frequently Asked Questions

What is the IUPAC name of [4-[(2-hydroxy-3,5-diiodophenyl)methoxy]phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium?
The IUPAC name of [4-[(2-hydroxy-3,5-diiodophenyl)methoxy]phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium (CID 165155241) is [4-[(2-hydroxy-3,5-diiodophenyl)methoxy]phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium.
What is the SMILES notation for [4-[(2-hydroxy-3,5-diiodophenyl)methoxy]phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium?
The canonical SMILES for [4-[(2-hydroxy-3,5-diiodophenyl)methoxy]phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium is Oc1c(I)cc(I)cc1COc1ccc([S+](c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-[(2-hydroxy-3,5-diiodophenyl)methoxy]phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium?
The InChIKey is UHRGLEJIQPUREG-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H16F6I2O2S/c28-26(29,30)17-1-7-21(8-2-17)38(22-9-3-18(4-10-22)27(31,32)33)23-11-5-20(6-12-23)37-15-16-13-19(34)14-24(35)25(16)36/h1-14H,15H2/p+1.
What are the key properties of [4-[(2-hydroxy-3,5-diiodophenyl)methoxy]phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium?
[4-[(2-hydroxy-3,5-diiodophenyl)methoxy]phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium has a molecular weight of 773.29 g/mol, XLogP of 9.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-hydroxy-3,5-diiodophenyl)methoxy]phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium is sourced from PubChem (CID 165155241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).