2-oxo-2-phenylethanediazonium;trifluoromethanesulfonate

C9H7F3N2O4S — CID 134882238

IUPAC2-oxo-2-phenylethanediazonium;trifluoromethanesulfonate
SMILESN#[N+]CC(=O)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H7N2O.CHF3O3S/c9-10-6-8(11)7-4-2-1-3-5-7;2-1(3,4)8(5,6)7/h1-5H,6H2;(H,5,6,7)/q+1;/p-1
InChIKeySRUOJDBRXXLQGX-UHFFFAOYSA-M
MW296.23 g/mol
LogP1.77
Rot. Bonds2

About 2-oxo-2-phenylethanediazonium;trifluoromethanesulfonate

2-oxo-2-phenylethanediazonium;trifluoromethanesulfonate (PubChem CID 134882238) has the molecular formula C9H7F3N2O4S and a molecular weight of 296.23 g/mol. Its IUPAC name is 2-oxo-2-phenylethanediazonium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-oxo-2-phenylethanediazonium;trifluoromethanesulfonate
PubChem CID134882238
Molecular FormulaC9H7F3N2O4S
Molecular Weight296.23 g/mol
Exact Mass296.01
IUPAC Name2-oxo-2-phenylethanediazonium;trifluoromethanesulfonate
SMILESN#[N+]CC(=O)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H7N2O.CHF3O3S/c9-10-6-8(11)7-4-2-1-3-5-7;2-1(3,4)8(5,6)7/h1-5H,6H2;(H,5,6,7)/q+1;/p-1
InChIKeySRUOJDBRXXLQGX-UHFFFAOYSA-M
XLogP1.77
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-oxo-2-phenylethanediazonium;trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-phenylethanediazonium;trifluoromethanesulfonate?
The IUPAC name of 2-oxo-2-phenylethanediazonium;trifluoromethanesulfonate (CID 134882238) is 2-oxo-2-phenylethanediazonium;trifluoromethanesulfonate.
What is the SMILES notation for 2-oxo-2-phenylethanediazonium;trifluoromethanesulfonate?
The canonical SMILES for 2-oxo-2-phenylethanediazonium;trifluoromethanesulfonate is N#[N+]CC(=O)c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-oxo-2-phenylethanediazonium;trifluoromethanesulfonate?
The InChIKey is SRUOJDBRXXLQGX-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7N2O.CHF3O3S/c9-10-6-8(11)7-4-2-1-3-5-7;2-1(3,4)8(5,6)7/h1-5H,6H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2-oxo-2-phenylethanediazonium;trifluoromethanesulfonate?
2-oxo-2-phenylethanediazonium;trifluoromethanesulfonate has a molecular weight of 296.23 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-phenylethanediazonium;trifluoromethanesulfonate is sourced from PubChem (CID 134882238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).