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

C10H6F3NO4S — CID 12969696

IUPAC(3-phenyl-1,2-oxazol-5-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(-c2ccccc2)no1)C(F)(F)F
InChIInChI=1S/C10H6F3NO4S/c11-10(12,13)19(15,16)18-9-6-8(14-17-9)7-4-2-1-3-5-7/h1-6H
InChIKeyZTLHRBFCMXMXIK-UHFFFAOYSA-N
MW293.22 g/mol
LogP2.57
Rot. Bonds3

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

(3-phenyl-1,2-oxazol-5-yl) trifluoromethanesulfonate (PubChem CID 12969696) has the molecular formula C10H6F3NO4S and a molecular weight of 293.22 g/mol. Its IUPAC name is (3-phenyl-1,2-oxazol-5-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-phenyl-1,2-oxazol-5-yl) trifluoromethanesulfonate
PubChem CID12969696
Molecular FormulaC10H6F3NO4S
Molecular Weight293.22 g/mol
Exact Mass293.00
IUPAC Name(3-phenyl-1,2-oxazol-5-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(-c2ccccc2)no1)C(F)(F)F
InChIInChI=1S/C10H6F3NO4S/c11-10(12,13)19(15,16)18-9-6-8(14-17-9)7-4-2-1-3-5-7/h1-6H
InChIKeyZTLHRBFCMXMXIK-UHFFFAOYSA-N
XLogP2.57
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.22
LogP ≤ 52.57
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 (3-phenyl-1,2-oxazol-5-yl) trifluoromethanesulfonate?
The IUPAC name of (3-phenyl-1,2-oxazol-5-yl) trifluoromethanesulfonate (CID 12969696) is (3-phenyl-1,2-oxazol-5-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3-phenyl-1,2-oxazol-5-yl) trifluoromethanesulfonate?
The canonical SMILES for (3-phenyl-1,2-oxazol-5-yl) trifluoromethanesulfonate is O=S(=O)(Oc1cc(-c2ccccc2)no1)C(F)(F)F.
What is the InChIKey of (3-phenyl-1,2-oxazol-5-yl) trifluoromethanesulfonate?
The InChIKey is ZTLHRBFCMXMXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO4S/c11-10(12,13)19(15,16)18-9-6-8(14-17-9)7-4-2-1-3-5-7/h1-6H.
What are the key properties of (3-phenyl-1,2-oxazol-5-yl) trifluoromethanesulfonate?
(3-phenyl-1,2-oxazol-5-yl) trifluoromethanesulfonate has a molecular weight of 293.22 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1,2-oxazol-5-yl) trifluoromethanesulfonate is sourced from PubChem (CID 12969696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).