Phenyl Trifluoromethanesulfonate
An aromatic organohalide, C7H5F3O3S, 226.175 g/mol.
Identifiers
- Molecular formula
- C₇H₅F₃O₃S
- Molecular weight
- 226.175 g/mol
- Exact mass
- 225.99115 g/mol
- IUPAC name
- phenyl trifluoromethanesulfonate
- O=S(=O)(Oc1ccccc1)C(F)(F)F
- InChI=1S/C7H5F3O3S/c8-7(9,10)14(11,12)13-6-4-2-1-3-5-6/h1-5H
- GRJHONXDTNBDTC-UHFFFAOYSA-N
Calculated properties
- Molecular weight
- 226.17 g/mol
- Exact mass
- 225.99114968 Da
- XLogP3
- 2.5
- Polar surface area
- 51.8 Ų
- Complexity
- 272
- H-bond donors
- 0
- H-bond acceptors
- 6
- logP
- 1.915
- Topological polar surface area
- 43.37 Ų
- H-bond donors
- 0
- H-bond acceptors
- 3
- Rotatable bonds
- 2
- Molar refractivity
- 42.0448 cm³/mol
- Fraction sp³ carbons
- 0.1429
- QED drug-likeness
- 0.5711
What it is made of
Structure
- Heavy atoms, hydrogen excluded
- 14
- Total atoms, hydrogen included
- 19
- Rings
- 1
- Aromatic rings
- 1
- Stereocentres
- 0
- Formal charge
- 0
Functional groups
Halide (C–X)
Aromatic ring
The molecule in three dimensions
The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.
Reactions it appears in
Other names for it
The systematic name on this record is phenyl trifluoromethanesulfonate.
The sources also call it DTXSID40338354, RefChem:369723, DTXCID00289439, Phenyl triflate, MFCD00192399, Methanesulfonic acid, 1,1,1-trifluoro-, phenyl ester, Methanesulfonic acid, trifluoro-, phenyl ester, phenyltrifluoromethanesulfonate, SCHEMBL780030, Trifluoromethanesulfonic Acid Phenyl Ester, Phenyl trifluoromethanesulfonate #.
Structurally related
Molecules sharing this formula, or whose fingerprint is at least 40% similar to this one. Similarity is Tanimoto on Morgan fingerprints over this library only — it is a measure of structural overlap, not of how alike they behave.
Seen alongside it in reaction records
Molecules that appear in the same recorded reactions as Phenyl Trifluoromethanesulfonate. This says nothing about structure: most of them are the bases, solvents, ligands and catalysts the chemistry needed, and they are here because somebody put them in the same flask.
1,3,5-Trimethoxybenzene
formed as a product
C₉H₁₂O₃, 168.192 g/mol.
1,1'-diphenylethylene
formed as a product
C₁₄H₁₂, 180.25 g/mol.
(Z)-(2-Butoxy-vinyl)-benzene
formed as a product
C₁₂H₁₆O, 176.259 g/mol.
(Oct-1-en-2-yl)benzene
formed as a product
C₁₄H₂₀, 188.314 g/mol.
(1-Butoxyethenyl)benzene
formed as a product
C₁₂H₁₆O, 176.259 g/mol.
1,3-Bis(diphenylphosphino)propane
C₂₇H₂₆P₂, 412.453 g/mol.
Where these values came from
chemistry engine
What this page does not claim
Identifiers are copied from the source record, measured values are reported as published, and calculated values are marked as calculated. Nothing here is a hazard, purity or handling assessment — how the library is checked.
Where to next
More molecules under P
The rest of this shelf, a hundred names at a time.
Molar mass calculator
Work with C7H5F3O3S in a calculation, with every element's contribution shown.
Molarity calculator
Grams of Phenyl Trifluoromethanesulfonate for a volume and a concentration, or the concentration a mass gives.
Open in ReactionLens
The full record in the workstation: every atom, every bond, and the reactions it appears in.