4-diazoniobenzenesulfonate;hydron;tetrafluoroborate

C6H5BF4N2O3S — CID 170841623

IUPAC4-diazoniobenzenesulfonate;hydron;tetrafluoroborate
SMILESF[B-](F)(F)F.N#[N+]c1ccc(S(=O)(=O)[O-])cc1.[H+]
InChIInChI=1S/C6H4N2O3S.BF4/c7-8-5-1-3-6(4-2-5)12(9,10)11;2-1(3,4)5/h1-4H;/q;-1/p+1
InChIKeySYMLGWMCRULOOW-UHFFFAOYSA-O
MW271.99 g/mol
LogP2.49
Rot. Bonds1

About 4-diazoniobenzenesulfonate;hydron;tetrafluoroborate

4-diazoniobenzenesulfonate;hydron;tetrafluoroborate (PubChem CID 170841623) has the molecular formula C6H5BF4N2O3S and a molecular weight of 271.99 g/mol. Its IUPAC name is 4-diazoniobenzenesulfonate;hydron;tetrafluoroborate.

Molecular Properties

Compound Name4-diazoniobenzenesulfonate;hydron;tetrafluoroborate
PubChem CID170841623
Molecular FormulaC6H5BF4N2O3S
Molecular Weight271.99 g/mol
Exact Mass272.01
IUPAC Name4-diazoniobenzenesulfonate;hydron;tetrafluoroborate
SMILESF[B-](F)(F)F.N#[N+]c1ccc(S(=O)(=O)[O-])cc1.[H+]
InChIInChI=1S/C6H4N2O3S.BF4/c7-8-5-1-3-6(4-2-5)12(9,10)11;2-1(3,4)5/h1-4H;/q;-1/p+1
InChIKeySYMLGWMCRULOOW-UHFFFAOYSA-O
XLogP2.49
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.99
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-diazoniobenzenesulfonate;hydron;tetrafluoroborate?
The IUPAC name of 4-diazoniobenzenesulfonate;hydron;tetrafluoroborate (CID 170841623) is 4-diazoniobenzenesulfonate;hydron;tetrafluoroborate.
What is the SMILES notation for 4-diazoniobenzenesulfonate;hydron;tetrafluoroborate?
The canonical SMILES for 4-diazoniobenzenesulfonate;hydron;tetrafluoroborate is F[B-](F)(F)F.N#[N+]c1ccc(S(=O)(=O)[O-])cc1.[H+].
What is the InChIKey of 4-diazoniobenzenesulfonate;hydron;tetrafluoroborate?
The InChIKey is SYMLGWMCRULOOW-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H4N2O3S.BF4/c7-8-5-1-3-6(4-2-5)12(9,10)11;2-1(3,4)5/h1-4H;/q;-1/p+1.
What are the key properties of 4-diazoniobenzenesulfonate;hydron;tetrafluoroborate?
4-diazoniobenzenesulfonate;hydron;tetrafluoroborate has a molecular weight of 271.99 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diazoniobenzenesulfonate;hydron;tetrafluoroborate is sourced from PubChem (CID 170841623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).