2,8-difluoro-5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium

C19H10F5S+ — CID 163816799

IUPAC2,8-difluoro-5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium
SMILESFc1ccc2c(c1)c1cc(F)ccc1[s+]2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H10F5S/c20-12-3-7-17-15(9-12)16-10-13(21)4-8-18(16)25(17)14-5-1-11(2-6-14)19(22,23)24/h1-10H/q+1
InChIKeyNSALFMHLDOLUEE-UHFFFAOYSA-N
MW365.35 g/mol
LogP7.03
Rot. Bonds1

About 2,8-difluoro-5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium

2,8-difluoro-5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium (PubChem CID 163816799) has the molecular formula C19H10F5S+ and a molecular weight of 365.35 g/mol. Its IUPAC name is 2,8-difluoro-5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium.

Molecular Properties

Compound Name2,8-difluoro-5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium
PubChem CID163816799
Molecular FormulaC19H10F5S+
Molecular Weight365.35 g/mol
Exact Mass365.04
IUPAC Name2,8-difluoro-5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium
SMILESFc1ccc2c(c1)c1cc(F)ccc1[s+]2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H10F5S/c20-12-3-7-17-15(9-12)16-10-13(21)4-8-18(16)25(17)14-5-1-11(2-6-14)19(22,23)24/h1-10H/q+1
InChIKeyNSALFMHLDOLUEE-UHFFFAOYSA-N
XLogP7.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.35
LogP ≤ 57.03
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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Related Compounds

2-iodo-5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium
CID 171470562
5-(4-fluorophenyl)-2,8-diiododibenzothiophen-5-ium
CID 163823538
5-(4-tert-butylphenyl)-2,8-diiododibenzothiophen-5-ium
CID 58952765
2-fluoro-8-[[4-(trifluoromethyl)phenyl]methyl]dibenzofuran
CID 90910281
7-fluoro-19-(trifluoromethyl)-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
CID 70938417
5-fluoro-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]aniline
CID 118801806
6-fluoro-3-methyl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]quinoline-4-carboxylate
CID 91934812
3-chloro-6-(4-fluorophenyl)-4-[4-(trifluoromethyl)phenyl]pyridazine
CID 142779110
2-[5-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 11630778
sodium;2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;trifluoroborane;chloride;fluoride;tetrafluoroborate
CID 162084395
5-(3-fluorophenyl)dibenzothiophen-5-ium
CID 140660901
1-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]ethanol
CID 62787435

Frequently Asked Questions

What is the IUPAC name of 2,8-difluoro-5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium?
The IUPAC name of 2,8-difluoro-5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium (CID 163816799) is 2,8-difluoro-5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium.
What is the SMILES notation for 2,8-difluoro-5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium?
The canonical SMILES for 2,8-difluoro-5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium is Fc1ccc2c(c1)c1cc(F)ccc1[s+]2-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,8-difluoro-5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium?
The InChIKey is NSALFMHLDOLUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F5S/c20-12-3-7-17-15(9-12)16-10-13(21)4-8-18(16)25(17)14-5-1-11(2-6-14)19(22,23)24/h1-10H/q+1.
What are the key properties of 2,8-difluoro-5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium?
2,8-difluoro-5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium has a molecular weight of 365.35 g/mol, XLogP of 7.03, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-difluoro-5-[4-(trifluoromethyl)phenyl]dibenzothiophen-5-ium is sourced from PubChem (CID 163816799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).