[4-(1,2,4-oxadiazol-3-yl)-2-prop-2-enylphenyl] trifluoromethanesulfonate

C12H9F3N2O4S — CID 139683412

IUPAC[4-(1,2,4-oxadiazol-3-yl)-2-prop-2-enylphenyl] trifluoromethanesulfonate
SMILESC=CCc1cc(-c2ncon2)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H9F3N2O4S/c1-2-3-8-6-9(11-16-7-20-17-11)4-5-10(8)21-22(18,19)12(13,14)15/h2,4-7H,1,3H2
InChIKeyGGWRPHZGOKMCFI-UHFFFAOYSA-N
MW334.28 g/mol
LogP2.69
Rot. Bonds5

About [4-(1,2,4-oxadiazol-3-yl)-2-prop-2-enylphenyl] trifluoromethanesulfonate

[4-(1,2,4-oxadiazol-3-yl)-2-prop-2-enylphenyl] trifluoromethanesulfonate (PubChem CID 139683412) has the molecular formula C12H9F3N2O4S and a molecular weight of 334.28 g/mol. Its IUPAC name is [4-(1,2,4-oxadiazol-3-yl)-2-prop-2-enylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(1,2,4-oxadiazol-3-yl)-2-prop-2-enylphenyl] trifluoromethanesulfonate
PubChem CID139683412
Molecular FormulaC12H9F3N2O4S
Molecular Weight334.28 g/mol
Exact Mass334.02
IUPAC Name[4-(1,2,4-oxadiazol-3-yl)-2-prop-2-enylphenyl] trifluoromethanesulfonate
SMILESC=CCc1cc(-c2ncon2)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H9F3N2O4S/c1-2-3-8-6-9(11-16-7-20-17-11)4-5-10(8)21-22(18,19)12(13,14)15/h2,4-7H,1,3H2
InChIKeyGGWRPHZGOKMCFI-UHFFFAOYSA-N
XLogP2.69
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-3-(3-allyl-4-trifluoromethylsulphonyloxyphenyl)-1,2,4-oxadiazole
CID 19703133
3-(4-(Trifluoromethoxy)phenyl)-1,2,4-oxadiazole
CID 54772381
3-(4-(Difluoromethoxy)phenyl)-1,2,4-oxadiazole
CID 54772385
3-[4-Propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 67449098
3-Fluoro-4-(1,2,4-oxadiazol-3-YL)phenol
CID 136063964
3-[4-Octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 141200666
[4-(5-Amino-1,2,4-oxadiazol-3-yl)-2-(trifluoromethyl)phenyl] hypoiodite
CID 145378514
3-[4-Methoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 145378579
[4-(1,2,4-Oxadiazol-3-yl)-2-(trifluoromethyl)phenyl] hypoiodite
CID 145378643
3-(5-(Trifluoromethyl)-2-methoxyphenyl)-1,2,4-oxadiazole
CID 54772354
3,5-Difluoro-4-(1,2,4-oxadiazol-3-yl)phenol
CID 138112772
2,6-Dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl sulfurofluoridate
CID 165767670

Frequently Asked Questions

What is the IUPAC name of [4-(1,2,4-oxadiazol-3-yl)-2-prop-2-enylphenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(1,2,4-oxadiazol-3-yl)-2-prop-2-enylphenyl] trifluoromethanesulfonate (CID 139683412) is [4-(1,2,4-oxadiazol-3-yl)-2-prop-2-enylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(1,2,4-oxadiazol-3-yl)-2-prop-2-enylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(1,2,4-oxadiazol-3-yl)-2-prop-2-enylphenyl] trifluoromethanesulfonate is C=CCc1cc(-c2ncon2)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [4-(1,2,4-oxadiazol-3-yl)-2-prop-2-enylphenyl] trifluoromethanesulfonate?
The InChIKey is GGWRPHZGOKMCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O4S/c1-2-3-8-6-9(11-16-7-20-17-11)4-5-10(8)21-22(18,19)12(13,14)15/h2,4-7H,1,3H2.
What are the key properties of [4-(1,2,4-oxadiazol-3-yl)-2-prop-2-enylphenyl] trifluoromethanesulfonate?
[4-(1,2,4-oxadiazol-3-yl)-2-prop-2-enylphenyl] trifluoromethanesulfonate has a molecular weight of 334.28 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2,4-oxadiazol-3-yl)-2-prop-2-enylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 139683412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).