5-(trifluoromethyl)-1,7-dihydrodibenzothiophen-5-ium tetrafluoroborate

C13H10BF7S — CID 163342339

IUPAC5-(trifluoromethyl)-1,7-dihydrodibenzothiophen-5-ium tetrafluoroborate
SMILESFC(F)(F)[s+]1c2c(c3c1=CC=CC3)C=CCC=2.F[B-](F)(F)F
InChIInChI=1S/C13H10F3S.BF4/c14-13(15,16)17-11-7-3-1-5-9(11)10-6-2-4-8-12(10)17;2-1(3,4)5/h1-3,6-8H,4-5H2;/q+1;-1
InChIKeyNSKAWPBBBFOJQP-UHFFFAOYSA-N
MW342.09 g/mol
LogP4.30
Rot. Bonds

About 5-(trifluoromethyl)-1,7-dihydrodibenzothiophen-5-ium tetrafluoroborate

5-(trifluoromethyl)-1,7-dihydrodibenzothiophen-5-ium tetrafluoroborate (PubChem CID 163342339) has the molecular formula C13H10BF7S and a molecular weight of 342.09 g/mol. Its IUPAC name is 5-(trifluoromethyl)-1,7-dihydrodibenzothiophen-5-ium tetrafluoroborate.

Molecular Properties

Compound Name5-(trifluoromethyl)-1,7-dihydrodibenzothiophen-5-ium tetrafluoroborate
PubChem CID163342339
Molecular FormulaC13H10BF7S
Molecular Weight342.09 g/mol
Exact Mass342.05
IUPAC Name5-(trifluoromethyl)-1,7-dihydrodibenzothiophen-5-ium tetrafluoroborate
SMILESFC(F)(F)[s+]1c2c(c3c1=CC=CC3)C=CCC=2.F[B-](F)(F)F
InChIInChI=1S/C13H10F3S.BF4/c14-13(15,16)17-11-7-3-1-5-9(11)10-6-2-4-8-12(10)17;2-1(3,4)5/h1-3,6-8H,4-5H2;/q+1;-1
InChIKeyNSKAWPBBBFOJQP-UHFFFAOYSA-N
XLogP4.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.09
LogP ≤ 54.30
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': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-1,7-dihydrodibenzothiophen-5-ium tetrafluoroborate?
The IUPAC name of 5-(trifluoromethyl)-1,7-dihydrodibenzothiophen-5-ium tetrafluoroborate (CID 163342339) is 5-(trifluoromethyl)-1,7-dihydrodibenzothiophen-5-ium tetrafluoroborate.
What is the SMILES notation for 5-(trifluoromethyl)-1,7-dihydrodibenzothiophen-5-ium tetrafluoroborate?
The canonical SMILES for 5-(trifluoromethyl)-1,7-dihydrodibenzothiophen-5-ium tetrafluoroborate is FC(F)(F)[s+]1c2c(c3c1=CC=CC3)C=CCC=2.F[B-](F)(F)F.
What is the InChIKey of 5-(trifluoromethyl)-1,7-dihydrodibenzothiophen-5-ium tetrafluoroborate?
The InChIKey is NSKAWPBBBFOJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3S.BF4/c14-13(15,16)17-11-7-3-1-5-9(11)10-6-2-4-8-12(10)17;2-1(3,4)5/h1-3,6-8H,4-5H2;/q+1;-1.
What are the key properties of 5-(trifluoromethyl)-1,7-dihydrodibenzothiophen-5-ium tetrafluoroborate?
5-(trifluoromethyl)-1,7-dihydrodibenzothiophen-5-ium tetrafluoroborate has a molecular weight of 342.09 g/mol, XLogP of 4.30, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-1,7-dihydrodibenzothiophen-5-ium tetrafluoroborate is sourced from PubChem (CID 163342339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).