(3-methyl-1,2-oxazol-5-yl) trifluoromethanesulfonate

C5H4F3NO4S — CID 71306041

IUPAC(3-methyl-1,2-oxazol-5-yl) trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)on1
InChIInChI=1S/C5H4F3NO4S/c1-3-2-4(12-9-3)13-14(10,11)5(6,7)8/h2H,1H3
InChIKeyDPAKBTVUDKNQAG-UHFFFAOYSA-N
MW231.15 g/mol
LogP1.21
Rot. Bonds2

About (3-methyl-1,2-oxazol-5-yl) trifluoromethanesulfonate

(3-methyl-1,2-oxazol-5-yl) trifluoromethanesulfonate (PubChem CID 71306041) has the molecular formula C5H4F3NO4S and a molecular weight of 231.15 g/mol. Its IUPAC name is (3-methyl-1,2-oxazol-5-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-methyl-1,2-oxazol-5-yl) trifluoromethanesulfonate
PubChem CID71306041
Molecular FormulaC5H4F3NO4S
Molecular Weight231.15 g/mol
Exact Mass230.98
IUPAC Name(3-methyl-1,2-oxazol-5-yl) trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)on1
InChIInChI=1S/C5H4F3NO4S/c1-3-2-4(12-9-3)13-14(10,11)5(6,7)8/h2H,1H3
InChIKeyDPAKBTVUDKNQAG-UHFFFAOYSA-N
XLogP1.21
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.15
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (3-methyl-1,2-oxazol-5-yl) 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 (3-methyl-1,2-oxazol-5-yl) trifluoromethanesulfonate?
The IUPAC name of (3-methyl-1,2-oxazol-5-yl) trifluoromethanesulfonate (CID 71306041) is (3-methyl-1,2-oxazol-5-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3-methyl-1,2-oxazol-5-yl) trifluoromethanesulfonate?
The canonical SMILES for (3-methyl-1,2-oxazol-5-yl) trifluoromethanesulfonate is Cc1cc(OS(=O)(=O)C(F)(F)F)on1.
What is the InChIKey of (3-methyl-1,2-oxazol-5-yl) trifluoromethanesulfonate?
The InChIKey is DPAKBTVUDKNQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3NO4S/c1-3-2-4(12-9-3)13-14(10,11)5(6,7)8/h2H,1H3.
What are the key properties of (3-methyl-1,2-oxazol-5-yl) trifluoromethanesulfonate?
(3-methyl-1,2-oxazol-5-yl) trifluoromethanesulfonate has a molecular weight of 231.15 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2-oxazol-5-yl) trifluoromethanesulfonate is sourced from PubChem (CID 71306041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).