2-iodo-5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium

C19H11F3IS+ — CID 171470562

IUPAC2-iodo-5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium
SMILESFC(F)(F)c1ccc(-[s+]2c3ccccc3c3cc(I)ccc32)cc1
InChIInChI=1S/C19H11F3IS/c20-19(21,22)12-5-8-14(9-6-12)24-17-4-2-1-3-15(17)16-11-13(23)7-10-18(16)24/h1-11H/q+1
InChIKeyJDWZAHHGFHDIPN-UHFFFAOYSA-N
MW455.26 g/mol
LogP7.35
Rot. Bonds1

About 2-iodo-5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium

2-iodo-5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium (PubChem CID 171470562) has the molecular formula C19H11F3IS+ and a molecular weight of 455.26 g/mol. Its IUPAC name is 2-iodo-5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium.

Molecular Properties

Compound Name2-iodo-5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium
PubChem CID171470562
Molecular FormulaC19H11F3IS+
Molecular Weight455.26 g/mol
Exact Mass454.96
IUPAC Name2-iodo-5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium
SMILESFC(F)(F)c1ccc(-[s+]2c3ccccc3c3cc(I)ccc32)cc1
InChIInChI=1S/C19H11F3IS/c20-19(21,22)12-5-8-14(9-6-12)24-17-4-2-1-3-15(17)16-11-13(23)7-10-18(16)24/h1-11H/q+1
InChIKeyJDWZAHHGFHDIPN-UHFFFAOYSA-N
XLogP7.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.26
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-tert-butylphenyl)-2,8-diiododibenzothiophen-5-ium
CID 58952765
2,8-difluoro-5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium
CID 163816799
5-(3,5-diiodophenyl)dibenzothiophen-5-ium
CID 176607373
5-[4-[2-(4-iodophenyl)propan-2-yloxy]phenyl]dibenzothiophen-5-ium
CID 166037490
5-[4-(2-fluoro-4-iodophenoxy)phenyl]dibenzothiophen-5-ium
CID 162696190
5-[4-(2,4,6-triiodophenoxy)phenyl]dibenzothiophen-5-ium
CID 168757603
1-iodo-2,4-bis[4-(trifluoromethyl)phenyl]naphthalene
CID 86233116
5-phenylnaphtho[2,3-b][1]benzothiol-5-ium
CID 155647570
5-[4-[(2,4,6-triiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium
CID 166037488
2-methyl-10-[3-(trifluoromethyl)phenyl]thioxanthen-10-ium-9-one
CID 140660906
5-naphthalen-2-yldibenzothiophen-5-ium
CID 59594107
1,1,1-trifluoropropan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 171721859

Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium?
The IUPAC name of 2-iodo-5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium (CID 171470562) is 2-iodo-5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium.
What is the SMILES notation for 2-iodo-5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium?
The canonical SMILES for 2-iodo-5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium is FC(F)(F)c1ccc(-[s+]2c3ccccc3c3cc(I)ccc32)cc1.
What is the InChIKey of 2-iodo-5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium?
The InChIKey is JDWZAHHGFHDIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3IS/c20-19(21,22)12-5-8-14(9-6-12)24-17-4-2-1-3-15(17)16-11-13(23)7-10-18(16)24/h1-11H/q+1.
What are the key properties of 2-iodo-5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium?
2-iodo-5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium has a molecular weight of 455.26 g/mol, XLogP of 7.35, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium is sourced from PubChem (CID 171470562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).