5-(4-fluorophenyl)-2,8-diiododibenzothiophen-5-ium

C18H10FI2S+ — CID 163823538

IUPAC5-(4-fluorophenyl)-2,8-diiododibenzothiophen-5-ium
SMILESFc1ccc(-[s+]2c3ccc(I)cc3c3cc(I)ccc32)cc1
InChIInChI=1S/C18H10FI2S/c19-11-1-5-14(6-2-11)22-17-7-3-12(20)9-15(17)16-10-13(21)4-8-18(16)22/h1-10H/q+1
InChIKeyNXLSLTZMZCHAQT-UHFFFAOYSA-N
MW531.15 g/mol
LogP7.08
Rot. Bonds1

About 5-(4-fluorophenyl)-2,8-diiododibenzothiophen-5-ium

5-(4-fluorophenyl)-2,8-diiododibenzothiophen-5-ium (PubChem CID 163823538) has the molecular formula C18H10FI2S+ and a molecular weight of 531.15 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2,8-diiododibenzothiophen-5-ium.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2,8-diiododibenzothiophen-5-ium
PubChem CID163823538
Molecular FormulaC18H10FI2S+
Molecular Weight531.15 g/mol
Exact Mass530.86
IUPAC Name5-(4-fluorophenyl)-2,8-diiododibenzothiophen-5-ium
SMILESFc1ccc(-[s+]2c3ccc(I)cc3c3cc(I)ccc32)cc1
InChIInChI=1S/C18H10FI2S/c19-11-1-5-14(6-2-11)22-17-7-3-12(20)9-15(17)16-10-13(21)4-8-18(16)22/h1-10H/q+1
InChIKeyNXLSLTZMZCHAQT-UHFFFAOYSA-N
XLogP7.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.15
LogP ≤ 57.08
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-iodo-5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium
CID 171470562
5-[4-(2-fluoro-4-iodophenoxy)phenyl]dibenzothiophen-5-ium
CID 162696190
2-fluoro-1-[3-fluoro-4-(4-fluorophenyl)phenyl]-4-iodobenzene
CID 70907482
5-(3,5-diiodophenyl)dibenzothiophen-5-ium
CID 176607373
2-(4-fluorophenyl)-5-iodo-3-[(R)-methylsulfinyl]-1-benzofuran
CID 139078206
2,8-dibromo-5-(4-chlorophenyl)dibenzothiophen-5-ium
CID 58952760
5-(4-fluorophenyl)dibenzothiophen-5-ium;2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoate
CID 167570560
3-[(S)-(4-fluorophenyl)sulfinyl]-5-iodo-2-methyl-1-benzofuran
CID 139079051
2-(4-fluorophenyl)-6-iodo-4-methyl-3-oxidoquinazolin-3-ium
CID 162344912
2-chloro-4-(4-fluorophenyl)-7-iodoquinoline
CID 87264840
1,2-difluoro-4-iodobenzene
CID 2724444

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2,8-diiododibenzothiophen-5-ium?
The IUPAC name of 5-(4-fluorophenyl)-2,8-diiododibenzothiophen-5-ium (CID 163823538) is 5-(4-fluorophenyl)-2,8-diiododibenzothiophen-5-ium.
What is the SMILES notation for 5-(4-fluorophenyl)-2,8-diiododibenzothiophen-5-ium?
The canonical SMILES for 5-(4-fluorophenyl)-2,8-diiododibenzothiophen-5-ium is Fc1ccc(-[s+]2c3ccc(I)cc3c3cc(I)ccc32)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-2,8-diiododibenzothiophen-5-ium?
The InChIKey is NXLSLTZMZCHAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10FI2S/c19-11-1-5-14(6-2-11)22-17-7-3-12(20)9-15(17)16-10-13(21)4-8-18(16)22/h1-10H/q+1.
What are the key properties of 5-(4-fluorophenyl)-2,8-diiododibenzothiophen-5-ium?
5-(4-fluorophenyl)-2,8-diiododibenzothiophen-5-ium has a molecular weight of 531.15 g/mol, XLogP of 7.08, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2,8-diiododibenzothiophen-5-ium is sourced from PubChem (CID 163823538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).