2-[(4-dibenzothiophen-5-ium-5-ylphenoxy)methyl]-4,6-diiodophenol

C25H17I2O2S+ — CID 166037499

IUPAC2-[(4-dibenzothiophen-5-ium-5-ylphenoxy)methyl]-4,6-diiodophenol
SMILESOc1c(I)cc(I)cc1COc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C25H16I2O2S/c26-17-13-16(25(28)22(27)14-17)15-29-18-9-11-19(12-10-18)30-23-7-3-1-5-20(23)21-6-2-4-8-24(21)30/h1-14H,15H2/p+1
InChIKeyTXFUPLPQGPAPIM-UHFFFAOYSA-O
MW635.28 g/mol
LogP8.23
Rot. Bonds4

About 2-[(4-dibenzothiophen-5-ium-5-ylphenoxy)methyl]-4,6-diiodophenol

2-[(4-dibenzothiophen-5-ium-5-ylphenoxy)methyl]-4,6-diiodophenol (PubChem CID 166037499) has the molecular formula C25H17I2O2S+ and a molecular weight of 635.28 g/mol. Its IUPAC name is 2-[(4-dibenzothiophen-5-ium-5-ylphenoxy)methyl]-4,6-diiodophenol.

Molecular Properties

Compound Name2-[(4-dibenzothiophen-5-ium-5-ylphenoxy)methyl]-4,6-diiodophenol
PubChem CID166037499
Molecular FormulaC25H17I2O2S+
Molecular Weight635.28 g/mol
Exact Mass634.90
IUPAC Name2-[(4-dibenzothiophen-5-ium-5-ylphenoxy)methyl]-4,6-diiodophenol
SMILESOc1c(I)cc(I)cc1COc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C25H16I2O2S/c26-17-13-16(25(28)22(27)14-17)15-29-18-9-11-19(12-10-18)30-23-7-3-1-5-20(23)21-6-2-4-8-24(21)30/h1-14H,15H2/p+1
InChIKeyTXFUPLPQGPAPIM-UHFFFAOYSA-O
XLogP8.23
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.28
LogP ≤ 58.23
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

5-[4-[(2,4,6-triiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium
CID 166037488
5-[4-[(3,4-diiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium
CID 166037510
5-[4-(2,4,6-triiodophenoxy)phenyl]dibenzothiophen-5-ium
CID 168757603
5-[4-[(3,5-difluorophenyl)methoxy]phenyl]dibenzothiophen-5-ium
CID 166037462
[4-[(2-hydroxy-3,5-diiodophenyl)methoxy]phenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium
CID 165155241
5-(3,5-diiodophenyl)dibenzothiophen-5-ium
CID 176607373
diphenyl-[4-[2-[2-[2-(2,4,6-triiodophenoxy)ethoxy]ethoxy]ethoxy]phenyl]sulfanium;diphenyl-[4-[2-[2-(2,4,6-triiodophenoxy)ethoxy]ethoxy]phenyl]sulfanium;diphenyl-[4-[3-(2,4,6-triiodophenoxy)propoxy]phenyl]sulfanium;5-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]dibenzothiophen-5-ium;5-[4-[1-(2,4,6-triiodophenoxy)propan-2-yloxy]phenyl]dibenzothiophen-5-ium
CID 161341979
5-[4-(2-fluoro-4-iodophenoxy)phenyl]dibenzothiophen-5-ium
CID 162696190
5-naphthalen-2-yldibenzothiophen-5-ium
CID 59594107
2-methylpent-3-yn-2-yl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate
CID 169051231
2-[2-[2-(4-dibenzothiophen-5-ium-5-ylphenoxy)ethoxy]ethoxy]ethyl 2-bromopropanoate
CID 156683995
2,6-diiodo-4-[(4-phenylmethoxyphenyl)methyl]phenol
CID 54243876

Frequently Asked Questions

What is the IUPAC name of 2-[(4-dibenzothiophen-5-ium-5-ylphenoxy)methyl]-4,6-diiodophenol?
The IUPAC name of 2-[(4-dibenzothiophen-5-ium-5-ylphenoxy)methyl]-4,6-diiodophenol (CID 166037499) is 2-[(4-dibenzothiophen-5-ium-5-ylphenoxy)methyl]-4,6-diiodophenol.
What is the SMILES notation for 2-[(4-dibenzothiophen-5-ium-5-ylphenoxy)methyl]-4,6-diiodophenol?
The canonical SMILES for 2-[(4-dibenzothiophen-5-ium-5-ylphenoxy)methyl]-4,6-diiodophenol is Oc1c(I)cc(I)cc1COc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 2-[(4-dibenzothiophen-5-ium-5-ylphenoxy)methyl]-4,6-diiodophenol?
The InChIKey is TXFUPLPQGPAPIM-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H16I2O2S/c26-17-13-16(25(28)22(27)14-17)15-29-18-9-11-19(12-10-18)30-23-7-3-1-5-20(23)21-6-2-4-8-24(21)30/h1-14H,15H2/p+1.
What are the key properties of 2-[(4-dibenzothiophen-5-ium-5-ylphenoxy)methyl]-4,6-diiodophenol?
2-[(4-dibenzothiophen-5-ium-5-ylphenoxy)methyl]-4,6-diiodophenol has a molecular weight of 635.28 g/mol, XLogP of 8.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-dibenzothiophen-5-ium-5-ylphenoxy)methyl]-4,6-diiodophenol is sourced from PubChem (CID 166037499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).