1-phenylethenyl trifluoromethanesulfonate

C9H7F3O3S — CID 11196068

IUPAC1-phenylethenyl trifluoromethanesulfonate
SMILESC=C(OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C9H7F3O3S/c1-7(8-5-3-2-4-6-8)15-16(13,14)9(10,11)12/h2-6H,1H2
InChIKeyGJOJDWJQGXPCPJ-UHFFFAOYSA-N
MW252.21 g/mol
LogP2.52
Rot. Bonds3

About 1-phenylethenyl trifluoromethanesulfonate

1-phenylethenyl trifluoromethanesulfonate (PubChem CID 11196068) has the molecular formula C9H7F3O3S and a molecular weight of 252.21 g/mol. Its IUPAC name is 1-phenylethenyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1-phenylethenyl trifluoromethanesulfonate
PubChem CID11196068
Molecular FormulaC9H7F3O3S
Molecular Weight252.21 g/mol
Exact Mass252.01
IUPAC Name1-phenylethenyl trifluoromethanesulfonate
SMILESC=C(OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C9H7F3O3S/c1-7(8-5-3-2-4-6-8)15-16(13,14)9(10,11)12/h2-6H,1H2
InChIKeyGJOJDWJQGXPCPJ-UHFFFAOYSA-N
XLogP2.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.21
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(2-Methylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 429734
4-Methylphenyl trifluoromethanesulphonate
CID 572481
4-(Trifluoromethyl)phenyl methanesulfonate
CID 15629018
o-Tolyl Trifluoromethanesulfonate
CID 572025
3-(Trifluoromethyl)phenyl trifluoromethanesulphonate
CID 10685169
2,2,2-Trifluoro-1-phenylethane-1,1-diol
CID 14924416
[(Z)-1,2-diphenyl-2-(trifluoromethylsulfonyloxy)ethenyl] trifluoromethanesulfonate
CID 13270837
3-(Trifluoromethyl)phenyl methanesulfonate
CID 269610
Benzyl mesylate
CID 148757
3-Tolyl trifluoromethanesulfonate
CID 572021
4-(Trifluoromethyl)phenyl trifluoromethanesulfonate
CID 10565698
2-(Trifluoromethyl)phenyl trifluoromethanesulfonate
CID 10827607

Frequently Asked Questions

What is the IUPAC name of 1-phenylethenyl trifluoromethanesulfonate?
The IUPAC name of 1-phenylethenyl trifluoromethanesulfonate (CID 11196068) is 1-phenylethenyl trifluoromethanesulfonate.
What is the SMILES notation for 1-phenylethenyl trifluoromethanesulfonate?
The canonical SMILES for 1-phenylethenyl trifluoromethanesulfonate is C=C(OS(=O)(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of 1-phenylethenyl trifluoromethanesulfonate?
The InChIKey is GJOJDWJQGXPCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O3S/c1-7(8-5-3-2-4-6-8)15-16(13,14)9(10,11)12/h2-6H,1H2.
What are the key properties of 1-phenylethenyl trifluoromethanesulfonate?
1-phenylethenyl trifluoromethanesulfonate has a molecular weight of 252.21 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethenyl trifluoromethanesulfonate is sourced from PubChem (CID 11196068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).