5-[4-[(3,5-difluorophenyl)methoxy]phenyl]dibenzothiophen-5-ium

C25H17F2OS+ — CID 166037462

IUPAC5-[4-[(3,5-difluorophenyl)methoxy]phenyl]dibenzothiophen-5-ium
SMILESFc1cc(F)cc(COc2ccc(-[s+]3c4ccccc4c4ccccc43)cc2)c1
InChIInChI=1S/C25H17F2OS/c26-18-13-17(14-19(27)15-18)16-28-20-9-11-21(12-10-20)29-24-7-3-1-5-22(24)23-6-2-4-8-25(23)29/h1-15H,16H2/q+1
InChIKeyRESPNVAIXMHMRJ-UHFFFAOYSA-N
MW403.47 g/mol
LogP7.59
Rot. Bonds4

About 5-[4-[(3,5-difluorophenyl)methoxy]phenyl]dibenzothiophen-5-ium

5-[4-[(3,5-difluorophenyl)methoxy]phenyl]dibenzothiophen-5-ium (PubChem CID 166037462) has the molecular formula C25H17F2OS+ and a molecular weight of 403.47 g/mol. Its IUPAC name is 5-[4-[(3,5-difluorophenyl)methoxy]phenyl]dibenzothiophen-5-ium.

Molecular Properties

Compound Name5-[4-[(3,5-difluorophenyl)methoxy]phenyl]dibenzothiophen-5-ium
PubChem CID166037462
Molecular FormulaC25H17F2OS+
Molecular Weight403.47 g/mol
Exact Mass403.10
IUPAC Name5-[4-[(3,5-difluorophenyl)methoxy]phenyl]dibenzothiophen-5-ium
SMILESFc1cc(F)cc(COc2ccc(-[s+]3c4ccccc4c4ccccc43)cc2)c1
InChIInChI=1S/C25H17F2OS/c26-18-13-17(14-19(27)15-18)16-28-20-9-11-21(12-10-20)29-24-7-3-1-5-22(24)23-6-2-4-8-25(23)29/h1-15H,16H2/q+1
InChIKeyRESPNVAIXMHMRJ-UHFFFAOYSA-N
XLogP7.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.47
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

5-[4-[(3,4-diiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium
CID 166037510
5-[4-[(2,4,6-triiodophenyl)methoxy]phenyl]dibenzothiophen-5-ium
CID 166037488
[4-[(3,5-difluorophenyl)methoxy]phenyl]-phenyliodanium
CID 167331521
2-[(4-dibenzothiophen-5-ium-5-ylphenoxy)methyl]-4,6-diiodophenol
CID 166037499
5-[4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enyl]phenyl]dibenzothiophen-5-ium
CID 163749688
1-[4-[(3,5-difluorophenyl)methoxy]phenyl]propan-2-one
CID 105403559
4-[(3,5-difluorophenyl)methoxy]benzoic acid
CID 112694437
5-[4-(2-fluoro-4-iodophenoxy)phenyl]dibenzothiophen-5-ium
CID 162696190
1-bromo-3-fluoro-5-[(4-fluorophenoxy)methyl]benzene
CID 79702949
5-[4-(2,4,6-triiodophenoxy)phenyl]dibenzothiophen-5-ium
CID 168757603
5-[[4-[(3,5-difluorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598234
5-naphthalen-2-yldibenzothiophen-5-ium
CID 59594107

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3,5-difluorophenyl)methoxy]phenyl]dibenzothiophen-5-ium?
The IUPAC name of 5-[4-[(3,5-difluorophenyl)methoxy]phenyl]dibenzothiophen-5-ium (CID 166037462) is 5-[4-[(3,5-difluorophenyl)methoxy]phenyl]dibenzothiophen-5-ium.
What is the SMILES notation for 5-[4-[(3,5-difluorophenyl)methoxy]phenyl]dibenzothiophen-5-ium?
The canonical SMILES for 5-[4-[(3,5-difluorophenyl)methoxy]phenyl]dibenzothiophen-5-ium is Fc1cc(F)cc(COc2ccc(-[s+]3c4ccccc4c4ccccc43)cc2)c1.
What is the InChIKey of 5-[4-[(3,5-difluorophenyl)methoxy]phenyl]dibenzothiophen-5-ium?
The InChIKey is RESPNVAIXMHMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2OS/c26-18-13-17(14-19(27)15-18)16-28-20-9-11-21(12-10-20)29-24-7-3-1-5-22(24)23-6-2-4-8-25(23)29/h1-15H,16H2/q+1.
What are the key properties of 5-[4-[(3,5-difluorophenyl)methoxy]phenyl]dibenzothiophen-5-ium?
5-[4-[(3,5-difluorophenyl)methoxy]phenyl]dibenzothiophen-5-ium has a molecular weight of 403.47 g/mol, XLogP of 7.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3,5-difluorophenyl)methoxy]phenyl]dibenzothiophen-5-ium is sourced from PubChem (CID 166037462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).