tris(2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium);trifluoride

C39H12F24S3 — CID 159015368

IUPACtris(2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium);trifluoride
SMILESFc1cc2c3cc(F)c(F)cc3[s+](C(F)(F)F)c2cc1F.Fc1cc2c3cc(F)c(F)cc3[s+](C(F)(F)F)c2cc1F.Fc1cc2c3cc(F)c(F)cc3[s+](C(F)(F)F)c2cc1F.[F-].[F-].[F-]
InChIInChI=1S/3C13H4F7S.3FH/c3*14-7-1-5-6-2-8(15)10(17)4-12(6)21(13(18,19)20)11(5)3-9(7)16;;;/h3*1-4H;3*1H/q3*+1;;;/p-3
InChIKeyJTACQTFDBPCDPW-UHFFFAOYSA-K
MW1032.68 g/mol
LogP8.34
Rot. Bonds

About tris(2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium);trifluoride

tris(2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium);trifluoride (PubChem CID 159015368) has the molecular formula C39H12F24S3 and a molecular weight of 1032.68 g/mol. Its IUPAC name is tris(2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium);trifluoride.

Molecular Properties

Compound Nametris(2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium);trifluoride
PubChem CID159015368
Molecular FormulaC39H12F24S3
Molecular Weight1032.68 g/mol
Exact Mass1031.97
IUPAC Nametris(2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium);trifluoride
SMILESFc1cc2c3cc(F)c(F)cc3[s+](C(F)(F)F)c2cc1F.Fc1cc2c3cc(F)c(F)cc3[s+](C(F)(F)F)c2cc1F.Fc1cc2c3cc(F)c(F)cc3[s+](C(F)(F)F)c2cc1F.[F-].[F-].[F-]
InChIInChI=1S/3C13H4F7S.3FH/c3*14-7-1-5-6-2-8(15)10(17)4-12(6)21(13(18,19)20)11(5)3-9(7)16;;;/h3*1-4H;3*1H/q3*+1;;;/p-3
InChIKeyJTACQTFDBPCDPW-UHFFFAOYSA-K
XLogP8.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001032.68
LogP ≤ 58.34
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

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
1,2,4,5-tetrafluorobenzene;zinc
CID 174910497
ethanolate;5-(trifluoromethyl)dibenzothiophen-5-ium-3-sulfonic acid
CID 53442961
2-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium iodate
CID 50916880
2,3,10-trifluorophenanthrene
CID 123296035
2-phenyl-4-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride
CID 46224381
2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium
CID 87942775
1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoropropan-1-one
CID 107475730
2,3,9,10-tetrafluoropentacene
CID 57380949
(6,7-difluoro-4-oxo-3H-phthalazin-1-yl) trifluoromethanesulfonate
CID 169279000
2-butyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride
CID 172784317
2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium cyanide
CID 87942939

Frequently Asked Questions

What is the IUPAC name of tris(2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium);trifluoride?
The IUPAC name of tris(2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium);trifluoride (CID 159015368) is tris(2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium);trifluoride.
What is the SMILES notation for tris(2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium);trifluoride?
The canonical SMILES for tris(2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium);trifluoride is Fc1cc2c3cc(F)c(F)cc3[s+](C(F)(F)F)c2cc1F.Fc1cc2c3cc(F)c(F)cc3[s+](C(F)(F)F)c2cc1F.Fc1cc2c3cc(F)c(F)cc3[s+](C(F)(F)F)c2cc1F.[F-].[F-].[F-].
What is the InChIKey of tris(2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium);trifluoride?
The InChIKey is JTACQTFDBPCDPW-UHFFFAOYSA-K. The full InChI is InChI=1S/3C13H4F7S.3FH/c3*14-7-1-5-6-2-8(15)10(17)4-12(6)21(13(18,19)20)11(5)3-9(7)16;;;/h3*1-4H;3*1H/q3*+1;;;/p-3.
What are the key properties of tris(2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium);trifluoride?
tris(2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium);trifluoride has a molecular weight of 1032.68 g/mol, XLogP of 8.34, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium);trifluoride is sourced from PubChem (CID 159015368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).