(2-cyclopropyl-1,3-oxazol-4-yl) trifluoromethanesulfonate

C7H6F3NO4S — CID 58119395

IUPAC(2-cyclopropyl-1,3-oxazol-4-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1coc(C2CC2)n1)C(F)(F)F
InChIInChI=1S/C7H6F3NO4S/c8-7(9,10)16(12,13)15-5-3-14-6(11-5)4-1-2-4/h3-4H,1-2H2
InChIKeySEURDMVYUAQATP-UHFFFAOYSA-N
MW257.19 g/mol
LogP1.78
Rot. Bonds3

About (2-cyclopropyl-1,3-oxazol-4-yl) trifluoromethanesulfonate

(2-cyclopropyl-1,3-oxazol-4-yl) trifluoromethanesulfonate (PubChem CID 58119395) has the molecular formula C7H6F3NO4S and a molecular weight of 257.19 g/mol. Its IUPAC name is (2-cyclopropyl-1,3-oxazol-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-cyclopropyl-1,3-oxazol-4-yl) trifluoromethanesulfonate
PubChem CID58119395
Molecular FormulaC7H6F3NO4S
Molecular Weight257.19 g/mol
Exact Mass257.00
IUPAC Name(2-cyclopropyl-1,3-oxazol-4-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1coc(C2CC2)n1)C(F)(F)F
InChIInChI=1S/C7H6F3NO4S/c8-7(9,10)16(12,13)15-5-3-14-6(11-5)4-1-2-4/h3-4H,1-2H2
InChIKeySEURDMVYUAQATP-UHFFFAOYSA-N
XLogP1.78
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.19
LogP ≤ 51.78
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'}

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Frequently Asked Questions

What is the IUPAC name of (2-cyclopropyl-1,3-oxazol-4-yl) trifluoromethanesulfonate?
The IUPAC name of (2-cyclopropyl-1,3-oxazol-4-yl) trifluoromethanesulfonate (CID 58119395) is (2-cyclopropyl-1,3-oxazol-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-cyclopropyl-1,3-oxazol-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-cyclopropyl-1,3-oxazol-4-yl) trifluoromethanesulfonate is O=S(=O)(Oc1coc(C2CC2)n1)C(F)(F)F.
What is the InChIKey of (2-cyclopropyl-1,3-oxazol-4-yl) trifluoromethanesulfonate?
The InChIKey is SEURDMVYUAQATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NO4S/c8-7(9,10)16(12,13)15-5-3-14-6(11-5)4-1-2-4/h3-4H,1-2H2.
What are the key properties of (2-cyclopropyl-1,3-oxazol-4-yl) trifluoromethanesulfonate?
(2-cyclopropyl-1,3-oxazol-4-yl) trifluoromethanesulfonate has a molecular weight of 257.19 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopropyl-1,3-oxazol-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 58119395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).