5-[4-(2-fluoro-4-iodophenoxy)phenyl]dibenzothiophen-5-ium

C24H15FIOS+ — CID 162696190

IUPAC5-[4-(2-fluoro-4-iodophenoxy)phenyl]dibenzothiophen-5-ium
SMILESFc1cc(I)ccc1Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C24H15FIOS/c25-21-15-16(26)9-14-22(21)27-17-10-12-18(13-11-17)28-23-7-3-1-5-19(23)20-6-2-4-8-24(20)28/h1-15H/q+1
InChIKeyRJWSBPUJZQRPTG-UHFFFAOYSA-N
MW497.35 g/mol
LogP8.27
Rot. Bonds3

About 5-[4-(2-fluoro-4-iodophenoxy)phenyl]dibenzothiophen-5-ium

5-[4-(2-fluoro-4-iodophenoxy)phenyl]dibenzothiophen-5-ium (PubChem CID 162696190) has the molecular formula C24H15FIOS+ and a molecular weight of 497.35 g/mol. Its IUPAC name is 5-[4-(2-fluoro-4-iodophenoxy)phenyl]dibenzothiophen-5-ium.

Molecular Properties

Compound Name5-[4-(2-fluoro-4-iodophenoxy)phenyl]dibenzothiophen-5-ium
PubChem CID162696190
Molecular FormulaC24H15FIOS+
Molecular Weight497.35 g/mol
Exact Mass496.99
IUPAC Name5-[4-(2-fluoro-4-iodophenoxy)phenyl]dibenzothiophen-5-ium
SMILESFc1cc(I)ccc1Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C24H15FIOS/c25-21-15-16(26)9-14-22(21)27-17-10-12-18(13-11-17)28-23-7-3-1-5-19(23)20-6-2-4-8-24(20)28/h1-15H/q+1
InChIKeyRJWSBPUJZQRPTG-UHFFFAOYSA-N
XLogP8.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.35
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-triiodophenoxy)phenyl]dibenzothiophen-5-ium
CID 168757603
5-[4-[(2,4,6-triiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium
CID 166037488
2-iodo-5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium
CID 171470562
5-(3,5-diiodophenyl)dibenzothiophen-5-ium
CID 176607373
5-[4-[2-(4-iodophenyl)propan-2-yloxy]phenyl]dibenzothiophen-5-ium
CID 166037490
10-(4-phenoxyphenyl)thioxanthen-10-ium-9-one
CID 21111712
3-fluoro-4-(4-iodophenoxy)aniline
CID 43144708
2-[(4-dibenzothiophen-5-ium-5-ylphenoxy)methyl]-4,6-diiodophenol
CID 166037499
5-naphthalen-2-yldibenzothiophen-5-ium
CID 59594107
4-ethynoxy-2-fluoro-1-phenoxybenzene
CID 70469154
5-(3-fluorophenyl)dibenzothiophen-5-ium
CID 140660901
2-fluoro-1-(4-fluorophenoxy)-4-methoxybenzene
CID 174755555

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-fluoro-4-iodophenoxy)phenyl]dibenzothiophen-5-ium?
The IUPAC name of 5-[4-(2-fluoro-4-iodophenoxy)phenyl]dibenzothiophen-5-ium (CID 162696190) is 5-[4-(2-fluoro-4-iodophenoxy)phenyl]dibenzothiophen-5-ium.
What is the SMILES notation for 5-[4-(2-fluoro-4-iodophenoxy)phenyl]dibenzothiophen-5-ium?
The canonical SMILES for 5-[4-(2-fluoro-4-iodophenoxy)phenyl]dibenzothiophen-5-ium is Fc1cc(I)ccc1Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 5-[4-(2-fluoro-4-iodophenoxy)phenyl]dibenzothiophen-5-ium?
The InChIKey is RJWSBPUJZQRPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15FIOS/c25-21-15-16(26)9-14-22(21)27-17-10-12-18(13-11-17)28-23-7-3-1-5-19(23)20-6-2-4-8-24(20)28/h1-15H/q+1.
What are the key properties of 5-[4-(2-fluoro-4-iodophenoxy)phenyl]dibenzothiophen-5-ium?
5-[4-(2-fluoro-4-iodophenoxy)phenyl]dibenzothiophen-5-ium has a molecular weight of 497.35 g/mol, XLogP of 8.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-fluoro-4-iodophenoxy)phenyl]dibenzothiophen-5-ium is sourced from PubChem (CID 162696190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).