(4-ethenylphenyl) trifluoromethanesulfonate;2H-oxete

C12H11F3O4S — CID 87938229

IUPAC(4-ethenylphenyl) trifluoromethanesulfonate;2H-oxete
SMILESC1=COC1.C=Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H7F3O3S.C3H4O/c1-2-7-3-5-8(6-4-7)15-16(13,14)9(10,11)12;1-2-4-3-1/h2-6H,1H2;1-2H,3H2
InChIKeyALPSBYZFEJGCKW-UHFFFAOYSA-N
MW308.28 g/mol
LogP3.09
Rot. Bonds3

About (4-ethenylphenyl) trifluoromethanesulfonate;2H-oxete

(4-ethenylphenyl) trifluoromethanesulfonate;2H-oxete (PubChem CID 87938229) has the molecular formula C12H11F3O4S and a molecular weight of 308.28 g/mol. Its IUPAC name is (4-ethenylphenyl) trifluoromethanesulfonate;2H-oxete.

Molecular Properties

Compound Name(4-ethenylphenyl) trifluoromethanesulfonate;2H-oxete
PubChem CID87938229
Molecular FormulaC12H11F3O4S
Molecular Weight308.28 g/mol
Exact Mass308.03
IUPAC Name(4-ethenylphenyl) trifluoromethanesulfonate;2H-oxete
SMILESC1=COC1.C=Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H7F3O3S.C3H4O/c1-2-7-3-5-8(6-4-7)15-16(13,14)9(10,11)12;1-2-4-3-1/h2-6H,1H2;1-2H,3H2
InChIKeyALPSBYZFEJGCKW-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2H-oxete;styrene;trifluoromethanesulfonic acid
CID 174603594
(4-ethenylphenyl) 1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropane-1-sulfonate
CID 58031092
1-O-(4-ethenylphenyl) 3-O-methyl 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate
CID 142285898
1-(4-ethenylphenoxy)-1,2,2,2-tetrafluoroethanesulfonic acid
CID 139967692
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
azane;1-ethenyl-4-methoxybenzene;osmium(2+);bis(trifluoromethanesulfonate)
CID 15328821
bis[4-(trifluoromethylsulfonyloxy)phenyl]iodanium
CID 154723322
4-(trifluoromethylsulfonyloxy)benzenesulfonic acid
CID 20671199
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
4-[3-(4-ethenylphenoxy)-1,1,2,2,3,3-hexafluoropropoxy]benzenesulfonic acid
CID 89483805
lithium [2-(4-ethenylphenoxy)-1,1,2,2-tetrafluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 101090951
(4-nitrosophenyl) trifluoromethanesulfonate
CID 174465384

Frequently Asked Questions

What is the IUPAC name of (4-ethenylphenyl) trifluoromethanesulfonate;2H-oxete?
The IUPAC name of (4-ethenylphenyl) trifluoromethanesulfonate;2H-oxete (CID 87938229) is (4-ethenylphenyl) trifluoromethanesulfonate;2H-oxete.
What is the SMILES notation for (4-ethenylphenyl) trifluoromethanesulfonate;2H-oxete?
The canonical SMILES for (4-ethenylphenyl) trifluoromethanesulfonate;2H-oxete is C1=COC1.C=Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of (4-ethenylphenyl) trifluoromethanesulfonate;2H-oxete?
The InChIKey is ALPSBYZFEJGCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O3S.C3H4O/c1-2-7-3-5-8(6-4-7)15-16(13,14)9(10,11)12;1-2-4-3-1/h2-6H,1H2;1-2H,3H2.
What are the key properties of (4-ethenylphenyl) trifluoromethanesulfonate;2H-oxete?
(4-ethenylphenyl) trifluoromethanesulfonate;2H-oxete has a molecular weight of 308.28 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylphenyl) trifluoromethanesulfonate;2H-oxete is sourced from PubChem (CID 87938229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).