bis(4-fluorophenyl)bismuthanyl trifluoromethanesulfonate

C13H8BiF5O3S — CID 16688576

IUPACbis(4-fluorophenyl)bismuthanyl trifluoromethanesulfonate
SMILESO=S(=O)(O[Bi](c1ccc(F)cc1)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/2C6H4F.CHF3O3S.Bi/c2*7-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7;/h2*2-5H;(H,5,6,7);/q;;;+1/p-1
InChIKeySUCDKFGGOGSVEC-UHFFFAOYSA-M
MW548.24 g/mol
LogP1.94
Rot. Bonds4

About bis(4-fluorophenyl)bismuthanyl trifluoromethanesulfonate

bis(4-fluorophenyl)bismuthanyl trifluoromethanesulfonate (PubChem CID 16688576) has the molecular formula C13H8BiF5O3S and a molecular weight of 548.24 g/mol. Its IUPAC name is bis(4-fluorophenyl)bismuthanyl trifluoromethanesulfonate.

Molecular Properties

Compound Namebis(4-fluorophenyl)bismuthanyl trifluoromethanesulfonate
PubChem CID16688576
Molecular FormulaC13H8BiF5O3S
Molecular Weight548.24 g/mol
Exact Mass547.99
IUPAC Namebis(4-fluorophenyl)bismuthanyl trifluoromethanesulfonate
SMILESO=S(=O)(O[Bi](c1ccc(F)cc1)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/2C6H4F.CHF3O3S.Bi/c2*7-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7;/h2*2-5H;(H,5,6,7);/q;;;+1/p-1
InChIKeySUCDKFGGOGSVEC-UHFFFAOYSA-M
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.24
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(4-chlorophenyl)-(2-methylphenyl)bismuthanyl] trifluoromethanesulfonate
CID 16688184
[tris(4-fluorophenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 87118643
bis(4-fluorophenyl)methyl trifluoromethanesulfonate
CID 146467020
bis(trifluoromethylsulfonyloxy)bismuthanyl trifluoromethanesulfonate;tetrahydrate
CID 135085502
[6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
CID 166850280
[(4-fluorophenyl)-(1,1,2,2,3,3,3-heptafluoropropyl)-lambda3-iodanyl] trifluoromethanesulfonate
CID 12951089
(4-fluoro-2-iodophenyl) trifluoromethanesulfonate
CID 135038128
1-[bis(trifluoromethylsulfonyl)methyl]-4-fluorobenzene
CID 86173511
(4-fluorophenyl)phosphanium;trifluoromethanesulfonate
CID 161160029
4-fluoro-N-hydroxy-N-methylbenzenesulfonamide
CID 130971080
(7-fluoroquinolin-3-yl) trifluoromethanesulfonate
CID 10063077
(2,4,6-trifluorophenyl) trifluoromethanesulfonate
CID 87155117

Frequently Asked Questions

What is the IUPAC name of bis(4-fluorophenyl)bismuthanyl trifluoromethanesulfonate?
The IUPAC name of bis(4-fluorophenyl)bismuthanyl trifluoromethanesulfonate (CID 16688576) is bis(4-fluorophenyl)bismuthanyl trifluoromethanesulfonate.
What is the SMILES notation for bis(4-fluorophenyl)bismuthanyl trifluoromethanesulfonate?
The canonical SMILES for bis(4-fluorophenyl)bismuthanyl trifluoromethanesulfonate is O=S(=O)(O[Bi](c1ccc(F)cc1)c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of bis(4-fluorophenyl)bismuthanyl trifluoromethanesulfonate?
The InChIKey is SUCDKFGGOGSVEC-UHFFFAOYSA-M. The full InChI is InChI=1S/2C6H4F.CHF3O3S.Bi/c2*7-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7;/h2*2-5H;(H,5,6,7);/q;;;+1/p-1.
What are the key properties of bis(4-fluorophenyl)bismuthanyl trifluoromethanesulfonate?
bis(4-fluorophenyl)bismuthanyl trifluoromethanesulfonate has a molecular weight of 548.24 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluorophenyl)bismuthanyl trifluoromethanesulfonate is sourced from PubChem (CID 16688576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).