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

C9H12F3NO4S — CID 87801766

IUPAC(2-pentyl-1,3-oxazol-4-yl) trifluoromethanesulfonate
SMILESCCCCCc1nc(OS(=O)(=O)C(F)(F)F)co1
InChIInChI=1S/C9H12F3NO4S/c1-2-3-4-5-7-13-8(6-16-7)17-18(14,15)9(10,11)12/h6H,2-5H2,1H3
InChIKeyXUCVKHVYCJHWJQ-UHFFFAOYSA-N
MW287.26 g/mol
LogP2.64
Rot. Bonds6

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

(2-pentyl-1,3-oxazol-4-yl) trifluoromethanesulfonate (PubChem CID 87801766) has the molecular formula C9H12F3NO4S and a molecular weight of 287.26 g/mol. Its IUPAC name is (2-pentyl-1,3-oxazol-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-pentyl-1,3-oxazol-4-yl) trifluoromethanesulfonate
PubChem CID87801766
Molecular FormulaC9H12F3NO4S
Molecular Weight287.26 g/mol
Exact Mass287.04
IUPAC Name(2-pentyl-1,3-oxazol-4-yl) trifluoromethanesulfonate
SMILESCCCCCc1nc(OS(=O)(=O)C(F)(F)F)co1
InChIInChI=1S/C9H12F3NO4S/c1-2-3-4-5-7-13-8(6-16-7)17-18(14,15)9(10,11)12/h6H,2-5H2,1H3
InChIKeyXUCVKHVYCJHWJQ-UHFFFAOYSA-N
XLogP2.64
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-pentyl-1,3-oxazol-4-yl) trifluoromethanesulfonate?
The IUPAC name of (2-pentyl-1,3-oxazol-4-yl) trifluoromethanesulfonate (CID 87801766) is (2-pentyl-1,3-oxazol-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-pentyl-1,3-oxazol-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-pentyl-1,3-oxazol-4-yl) trifluoromethanesulfonate is CCCCCc1nc(OS(=O)(=O)C(F)(F)F)co1.
What is the InChIKey of (2-pentyl-1,3-oxazol-4-yl) trifluoromethanesulfonate?
The InChIKey is XUCVKHVYCJHWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO4S/c1-2-3-4-5-7-13-8(6-16-7)17-18(14,15)9(10,11)12/h6H,2-5H2,1H3.
What are the key properties of (2-pentyl-1,3-oxazol-4-yl) trifluoromethanesulfonate?
(2-pentyl-1,3-oxazol-4-yl) trifluoromethanesulfonate has a molecular weight of 287.26 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pentyl-1,3-oxazol-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 87801766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).