(1H-imidazol-5-ylsulfonylamino) 2,2,2-trifluoroacetate

C5H4F3N3O4S — CID 67236594

IUPAC(1H-imidazol-5-ylsulfonylamino) 2,2,2-trifluoroacetate
SMILESO=C(ONS(=O)(=O)c1cnc[nH]1)C(F)(F)F
InChIInChI=1S/C5H4F3N3O4S/c6-5(7,8)4(12)15-11-16(13,14)3-1-9-2-10-3/h1-2,11H,(H,9,10)
InChIKeyCAEMNZJNTYTKQG-UHFFFAOYSA-N
MW259.17 g/mol
LogP-0.29
Rot. Bonds3

About (1H-imidazol-5-ylsulfonylamino) 2,2,2-trifluoroacetate

(1H-imidazol-5-ylsulfonylamino) 2,2,2-trifluoroacetate (PubChem CID 67236594) has the molecular formula C5H4F3N3O4S and a molecular weight of 259.17 g/mol. Its IUPAC name is (1H-imidazol-5-ylsulfonylamino) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1H-imidazol-5-ylsulfonylamino) 2,2,2-trifluoroacetate
PubChem CID67236594
Molecular FormulaC5H4F3N3O4S
Molecular Weight259.17 g/mol
Exact Mass258.99
IUPAC Name(1H-imidazol-5-ylsulfonylamino) 2,2,2-trifluoroacetate
SMILESO=C(ONS(=O)(=O)c1cnc[nH]1)C(F)(F)F
InChIInChI=1S/C5H4F3N3O4S/c6-5(7,8)4(12)15-11-16(13,14)3-1-9-2-10-3/h1-2,11H,(H,9,10)
InChIKeyCAEMNZJNTYTKQG-UHFFFAOYSA-N
XLogP-0.29
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.17
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1H-imidazol-5-ylsulfonylamino) 2,2,2-trifluoroacetate?
The IUPAC name of (1H-imidazol-5-ylsulfonylamino) 2,2,2-trifluoroacetate (CID 67236594) is (1H-imidazol-5-ylsulfonylamino) 2,2,2-trifluoroacetate.
What is the SMILES notation for (1H-imidazol-5-ylsulfonylamino) 2,2,2-trifluoroacetate?
The canonical SMILES for (1H-imidazol-5-ylsulfonylamino) 2,2,2-trifluoroacetate is O=C(ONS(=O)(=O)c1cnc[nH]1)C(F)(F)F.
What is the InChIKey of (1H-imidazol-5-ylsulfonylamino) 2,2,2-trifluoroacetate?
The InChIKey is CAEMNZJNTYTKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3N3O4S/c6-5(7,8)4(12)15-11-16(13,14)3-1-9-2-10-3/h1-2,11H,(H,9,10).
What are the key properties of (1H-imidazol-5-ylsulfonylamino) 2,2,2-trifluoroacetate?
(1H-imidazol-5-ylsulfonylamino) 2,2,2-trifluoroacetate has a molecular weight of 259.17 g/mol, XLogP of -0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1H-imidazol-5-ylsulfonylamino) 2,2,2-trifluoroacetate is sourced from PubChem (CID 67236594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).