3-(pentafluoro-λ6-sulfanyl)benzenediazonium tetrafluoroborate

C6H4BF9N2S — CID 122235276

IUPAC3-(pentafluoro-λ6-sulfanyl)benzenediazonium tetrafluoroborate
SMILESF[B-](F)(F)F.N#[N+]c1cccc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C6H4F5N2S.BF4/c7-14(8,9,10,11)6-3-1-2-5(4-6)13-12;2-1(3,4)5/h1-4H;/q+1;-1
InChIKeyZDIKSWSIIPOYFG-UHFFFAOYSA-N
MW317.97 g/mol
LogP6.13
Rot. Bonds1

About 3-(pentafluoro-λ6-sulfanyl)benzenediazonium tetrafluoroborate

3-(pentafluoro-λ6-sulfanyl)benzenediazonium tetrafluoroborate (PubChem CID 122235276) has the molecular formula C6H4BF9N2S and a molecular weight of 317.97 g/mol. Its IUPAC name is 3-(pentafluoro-λ6-sulfanyl)benzenediazonium tetrafluoroborate.

Molecular Properties

Compound Name3-(pentafluoro-λ6-sulfanyl)benzenediazonium tetrafluoroborate
PubChem CID122235276
Molecular FormulaC6H4BF9N2S
Molecular Weight317.97 g/mol
Exact Mass318.00
IUPAC Name3-(pentafluoro-λ6-sulfanyl)benzenediazonium tetrafluoroborate
SMILESF[B-](F)(F)F.N#[N+]c1cccc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C6H4F5N2S.BF4/c7-14(8,9,10,11)6-3-1-2-5(4-6)13-12;2-1(3,4)5/h1-4H;/q+1;-1
InChIKeyZDIKSWSIIPOYFG-UHFFFAOYSA-N
XLogP6.13
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.97
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(pentafluoro-λ6-sulfanyl)benzenediazonium tetrafluoroborate?
The IUPAC name of 3-(pentafluoro-λ6-sulfanyl)benzenediazonium tetrafluoroborate (CID 122235276) is 3-(pentafluoro-λ6-sulfanyl)benzenediazonium tetrafluoroborate.
What is the SMILES notation for 3-(pentafluoro-λ6-sulfanyl)benzenediazonium tetrafluoroborate?
The canonical SMILES for 3-(pentafluoro-λ6-sulfanyl)benzenediazonium tetrafluoroborate is F[B-](F)(F)F.N#[N+]c1cccc(S(F)(F)(F)(F)F)c1.
What is the InChIKey of 3-(pentafluoro-λ6-sulfanyl)benzenediazonium tetrafluoroborate?
The InChIKey is ZDIKSWSIIPOYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F5N2S.BF4/c7-14(8,9,10,11)6-3-1-2-5(4-6)13-12;2-1(3,4)5/h1-4H;/q+1;-1.
What are the key properties of 3-(pentafluoro-λ6-sulfanyl)benzenediazonium tetrafluoroborate?
3-(pentafluoro-λ6-sulfanyl)benzenediazonium tetrafluoroborate has a molecular weight of 317.97 g/mol, XLogP of 6.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pentafluoro-λ6-sulfanyl)benzenediazonium tetrafluoroborate is sourced from PubChem (CID 122235276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).