5-(trifluoromethyl)dibenzothiophen-5-ium

C13H8F3S+ — CID 2777505

IUPAC5-(trifluoromethyl)dibenzothiophen-5-ium
SMILESFC(F)(F)[s+]1c2ccccc2c2ccccc21
InChIInChI=1S/C13H8F3S/c14-13(15,16)17-11-7-3-1-5-9(11)10-6-2-4-8-12(10)17/h1-8H/q+1
InChIKeyUVFIXEGOSUKAPD-UHFFFAOYSA-N
MW253.27 g/mol
LogP5.22
Rot. Bonds

About 5-(trifluoromethyl)dibenzothiophen-5-ium

5-(trifluoromethyl)dibenzothiophen-5-ium (PubChem CID 2777505) has the molecular formula C13H8F3S+ and a molecular weight of 253.27 g/mol. Its IUPAC name is 5-(trifluoromethyl)dibenzothiophen-5-ium.

Molecular Properties

Compound Name5-(trifluoromethyl)dibenzothiophen-5-ium
PubChem CID2777505
Molecular FormulaC13H8F3S+
Molecular Weight253.27 g/mol
Exact Mass253.03
IUPAC Name5-(trifluoromethyl)dibenzothiophen-5-ium
SMILESFC(F)(F)[s+]1c2ccccc2c2ccccc21
InChIInChI=1S/C13H8F3S/c14-13(15,16)17-11-7-3-1-5-9(11)10-6-2-4-8-12(10)17/h1-8H/q+1
InChIKeyUVFIXEGOSUKAPD-UHFFFAOYSA-N
XLogP5.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500253.27
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)dibenzothiophen-5-ium?
The IUPAC name of 5-(trifluoromethyl)dibenzothiophen-5-ium (CID 2777505) is 5-(trifluoromethyl)dibenzothiophen-5-ium.
What is the SMILES notation for 5-(trifluoromethyl)dibenzothiophen-5-ium?
The canonical SMILES for 5-(trifluoromethyl)dibenzothiophen-5-ium is FC(F)(F)[s+]1c2ccccc2c2ccccc21.
What is the InChIKey of 5-(trifluoromethyl)dibenzothiophen-5-ium?
The InChIKey is UVFIXEGOSUKAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3S/c14-13(15,16)17-11-7-3-1-5-9(11)10-6-2-4-8-12(10)17/h1-8H/q+1.
What are the key properties of 5-(trifluoromethyl)dibenzothiophen-5-ium?
5-(trifluoromethyl)dibenzothiophen-5-ium has a molecular weight of 253.27 g/mol, XLogP of 5.22, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)dibenzothiophen-5-ium is sourced from PubChem (CID 2777505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).