trifluoromethanesulfonate;5-(trifluoromethyl)dibenzothiophen-5-ium

C14H8F6O3S2 — CID 2777507

IUPACtrifluoromethanesulfonate;5-(trifluoromethyl)dibenzothiophen-5-ium
SMILESFC(F)(F)[s+]1c2ccccc2c2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H8F3S.CHF3O3S/c14-13(15,16)17-11-7-3-1-5-9(11)10-6-2-4-8-12(10)17;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)/q+1;/p-1
InChIKeyQXXHXTRTGZBOGD-UHFFFAOYSA-M
MW402.34 g/mol
LogP5.27
Rot. Bonds

About trifluoromethanesulfonate;5-(trifluoromethyl)dibenzothiophen-5-ium

trifluoromethanesulfonate;5-(trifluoromethyl)dibenzothiophen-5-ium (PubChem CID 2777507) has the molecular formula C14H8F6O3S2 and a molecular weight of 402.34 g/mol. Its IUPAC name is trifluoromethanesulfonate;5-(trifluoromethyl)dibenzothiophen-5-ium.

Molecular Properties

Compound Nametrifluoromethanesulfonate;5-(trifluoromethyl)dibenzothiophen-5-ium
PubChem CID2777507
Molecular FormulaC14H8F6O3S2
Molecular Weight402.34 g/mol
Exact Mass401.98
IUPAC Nametrifluoromethanesulfonate;5-(trifluoromethyl)dibenzothiophen-5-ium
SMILESFC(F)(F)[s+]1c2ccccc2c2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H8F3S.CHF3O3S/c14-13(15,16)17-11-7-3-1-5-9(11)10-6-2-4-8-12(10)17;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)/q+1;/p-1
InChIKeyQXXHXTRTGZBOGD-UHFFFAOYSA-M
XLogP5.27
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.34
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonate;5-(trifluoromethyl)dibenzothiophen-5-ium?
The IUPAC name of trifluoromethanesulfonate;5-(trifluoromethyl)dibenzothiophen-5-ium (CID 2777507) is trifluoromethanesulfonate;5-(trifluoromethyl)dibenzothiophen-5-ium.
What is the SMILES notation for trifluoromethanesulfonate;5-(trifluoromethyl)dibenzothiophen-5-ium?
The canonical SMILES for trifluoromethanesulfonate;5-(trifluoromethyl)dibenzothiophen-5-ium is FC(F)(F)[s+]1c2ccccc2c2ccccc21.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonate;5-(trifluoromethyl)dibenzothiophen-5-ium?
The InChIKey is QXXHXTRTGZBOGD-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H8F3S.CHF3O3S/c14-13(15,16)17-11-7-3-1-5-9(11)10-6-2-4-8-12(10)17;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)/q+1;/p-1.
What are the key properties of trifluoromethanesulfonate;5-(trifluoromethyl)dibenzothiophen-5-ium?
trifluoromethanesulfonate;5-(trifluoromethyl)dibenzothiophen-5-ium has a molecular weight of 402.34 g/mol, XLogP of 5.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonate;5-(trifluoromethyl)dibenzothiophen-5-ium is sourced from PubChem (CID 2777507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).