sodium;2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;trifluoroborane;chloride;fluoride;tetrafluoroborate

C26H10B2ClF20NaS2 — CID 162084395

IUPACsodium;2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;trifluoroborane;chloride;fluoride;tetrafluoroborate
SMILESFB(F)F.F[B-](F)(F)F.Fc1cc2c3cc(F)c(F)cc3[s+](C(F)(F)F)c2cc1F.Fc1ccc2c(c1)c1cc(F)ccc1[s+]2C(F)(F)F.[Cl-].[F-].[Na+]
InChIInChI=1S/C13H4F7S.C13H6F5S.BF4.BF3.ClH.FH.Na/c14-7-1-5-6-2-8(15)10(17)4-12(6)21(13(18,19)20)11(5)3-9(7)16;14-7-1-3-11-9(5-7)10-6-8(15)2-4-12(10)19(11)13(16,17)18;2-1(3,4)5;2-1(3)4;;;/h1-4H;1-6H;;;2*1H;/q2*+1;-1;;;;+1/p-2
InChIKeyZCTNTZKKHGGKEQ-UHFFFAOYSA-L
MW846.53 g/mol
LogP4.46
Rot. Bonds

About sodium;2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;trifluoroborane;chloride;fluoride;tetrafluoroborate

sodium;2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;trifluoroborane;chloride;fluoride;tetrafluoroborate (PubChem CID 162084395) has the molecular formula C26H10B2ClF20NaS2 and a molecular weight of 846.53 g/mol. Its IUPAC name is sodium;2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;trifluoroborane;chloride;fluoride;tetrafluoroborate.

Molecular Properties

Compound Namesodium;2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;trifluoroborane;chloride;fluoride;tetrafluoroborate
PubChem CID162084395
Molecular FormulaC26H10B2ClF20NaS2
Molecular Weight846.53 g/mol
Exact Mass845.97
IUPAC Namesodium;2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;trifluoroborane;chloride;fluoride;tetrafluoroborate
SMILESFB(F)F.F[B-](F)(F)F.Fc1cc2c3cc(F)c(F)cc3[s+](C(F)(F)F)c2cc1F.Fc1ccc2c(c1)c1cc(F)ccc1[s+]2C(F)(F)F.[Cl-].[F-].[Na+]
InChIInChI=1S/C13H4F7S.C13H6F5S.BF4.BF3.ClH.FH.Na/c14-7-1-5-6-2-8(15)10(17)4-12(6)21(13(18,19)20)11(5)3-9(7)16;14-7-1-3-11-9(5-7)10-6-8(15)2-4-12(10)19(11)13(16,17)18;2-1(3,4)5;2-1(3)4;;;/h1-4H;1-6H;;;2*1H;/q2*+1;-1;;;;+1/p-2
InChIKeyZCTNTZKKHGGKEQ-UHFFFAOYSA-L
XLogP4.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500846.53
LogP ≤ 54.46
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'}

Analyze sodium;2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;trifluoroborane;chloride;fluoride;tetrafluoroborate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;trifluoroborane;chloride;fluoride;tetrafluoroborate?
The IUPAC name of 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) is sodium;2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;trifluoroborane;chloride;fluoride;tetrafluoroborate.
What is the SMILES notation for sodium;2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;trifluoroborane;chloride;fluoride;tetrafluoroborate?
The canonical SMILES for sodium;2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;trifluoroborane;chloride;fluoride;tetrafluoroborate is FB(F)F.F[B-](F)(F)F.Fc1cc2c3cc(F)c(F)cc3[s+](C(F)(F)F)c2cc1F.Fc1ccc2c(c1)c1cc(F)ccc1[s+]2C(F)(F)F.[Cl-].[F-].[Na+].
What is the InChIKey of sodium;2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;trifluoroborane;chloride;fluoride;tetrafluoroborate?
The InChIKey is ZCTNTZKKHGGKEQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H4F7S.C13H6F5S.BF4.BF3.ClH.FH.Na/c14-7-1-5-6-2-8(15)10(17)4-12(6)21(13(18,19)20)11(5)3-9(7)16;14-7-1-3-11-9(5-7)10-6-8(15)2-4-12(10)19(11)13(16,17)18;2-1(3,4)5;2-1(3)4;;;/h1-4H;1-6H;;;2*1H;/q2*+1;-1;;;;+1/p-2.
What are the key properties of sodium;2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;trifluoroborane;chloride;fluoride;tetrafluoroborate?
sodium;2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;trifluoroborane;chloride;fluoride;tetrafluoroborate has a molecular weight of 846.53 g/mol, XLogP of 4.46, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2,8-difluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;2,3,7,8-tetrafluoro-5-(trifluoromethyl)dibenzothiophen-5-ium;trifluoroborane;chloride;fluoride;tetrafluoroborate is sourced from PubChem (CID 162084395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).