4-(dimethylamino)benzenediazonium;trifluoromethanesulfonate

C9H10F3N3O3S — CID 22486772

IUPAC4-(dimethylamino)benzenediazonium;trifluoromethanesulfonate
SMILESCN(C)c1ccc([N+]#N)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H10N3.CHF3O3S/c1-11(2)8-5-3-7(10-9)4-6-8;2-1(3,4)8(5,6)7/h3-6H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyGZNRFMLHHLQJTK-UHFFFAOYSA-M
MW297.26 g/mol
LogP2.29
Rot. Bonds1

About 4-(dimethylamino)benzenediazonium;trifluoromethanesulfonate

4-(dimethylamino)benzenediazonium;trifluoromethanesulfonate (PubChem CID 22486772) has the molecular formula C9H10F3N3O3S and a molecular weight of 297.26 g/mol. Its IUPAC name is 4-(dimethylamino)benzenediazonium;trifluoromethanesulfonate.

Molecular Properties

Compound Name4-(dimethylamino)benzenediazonium;trifluoromethanesulfonate
PubChem CID22486772
Molecular FormulaC9H10F3N3O3S
Molecular Weight297.26 g/mol
Exact Mass297.04
IUPAC Name4-(dimethylamino)benzenediazonium;trifluoromethanesulfonate
SMILESCN(C)c1ccc([N+]#N)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H10N3.CHF3O3S/c1-11(2)8-5-3-7(10-9)4-6-8;2-1(3,4)8(5,6)7/h3-6H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyGZNRFMLHHLQJTK-UHFFFAOYSA-M
XLogP2.29
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)benzenediazonium;trifluoromethanesulfonate?
The IUPAC name of 4-(dimethylamino)benzenediazonium;trifluoromethanesulfonate (CID 22486772) is 4-(dimethylamino)benzenediazonium;trifluoromethanesulfonate.
What is the SMILES notation for 4-(dimethylamino)benzenediazonium;trifluoromethanesulfonate?
The canonical SMILES for 4-(dimethylamino)benzenediazonium;trifluoromethanesulfonate is CN(C)c1ccc([N+]#N)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 4-(dimethylamino)benzenediazonium;trifluoromethanesulfonate?
The InChIKey is GZNRFMLHHLQJTK-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10N3.CHF3O3S/c1-11(2)8-5-3-7(10-9)4-6-8;2-1(3,4)8(5,6)7/h3-6H,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 4-(dimethylamino)benzenediazonium;trifluoromethanesulfonate?
4-(dimethylamino)benzenediazonium;trifluoromethanesulfonate has a molecular weight of 297.26 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)benzenediazonium;trifluoromethanesulfonate is sourced from PubChem (CID 22486772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).