[fluoro(phenyl)methyl] trifluoromethanesulfonate

C8H6F4O3S — CID 175221512

IUPAC[fluoro(phenyl)methyl] trifluoromethanesulfonate
SMILESO=S(=O)(OC(F)c1ccccc1)C(F)(F)F
InChIInChI=1S/C8H6F4O3S/c9-7(6-4-2-1-3-5-6)15-16(13,14)8(10,11)12/h1-5,7H
InChIKeyTWTRDMVOJQVRQC-UHFFFAOYSA-N
MW258.19 g/mol
LogP2.52
Rot. Bonds3

About [fluoro(phenyl)methyl] trifluoromethanesulfonate

[fluoro(phenyl)methyl] trifluoromethanesulfonate (PubChem CID 175221512) has the molecular formula C8H6F4O3S and a molecular weight of 258.19 g/mol. Its IUPAC name is [fluoro(phenyl)methyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[fluoro(phenyl)methyl] trifluoromethanesulfonate
PubChem CID175221512
Molecular FormulaC8H6F4O3S
Molecular Weight258.19 g/mol
Exact Mass258.00
IUPAC Name[fluoro(phenyl)methyl] trifluoromethanesulfonate
SMILESO=S(=O)(OC(F)c1ccccc1)C(F)(F)F
InChIInChI=1S/C8H6F4O3S/c9-7(6-4-2-1-3-5-6)15-16(13,14)8(10,11)12/h1-5,7H
InChIKeyTWTRDMVOJQVRQC-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 ≤ 500258.19
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

azane;[iodo(phenyl)methyl] trifluoromethanesulfonate
CID 175222940
azane;[bromo(phenyl)methyl] trifluoromethanesulfonate
CID 175388177
methyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate
CID 14104123
(2R)-3-phenyl-2-(trifluoromethylsulfonyloxy)butanoic acid
CID 118106737
[2,2,2-trifluoro-1-(3-methylphenyl)ethyl] trifluoromethanesulfonate
CID 133054197
[2-phenyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 166468774
1,1,1,2,3-pentafluoro-3-phenylpropane-2-sulfonic acid
CID 54168941
[fluoro-[fluoro(phenyl)methoxy]methyl]benzene
CID 57162404
(1,1,1-trifluoro-3-phenylpropan-2-yl) trifluoromethanesulfonate
CID 101332301
bis(4-fluorophenyl)methyl trifluoromethanesulfonate
CID 146467020
1-pyridin-3-ylethyl trifluoromethanesulfonate
CID 102621653
1-(2-fluorophenyl)ethyl trifluoromethanesulfonate
CID 102621600

Frequently Asked Questions

What is the IUPAC name of [fluoro(phenyl)methyl] trifluoromethanesulfonate?
The IUPAC name of [fluoro(phenyl)methyl] trifluoromethanesulfonate (CID 175221512) is [fluoro(phenyl)methyl] trifluoromethanesulfonate.
What is the SMILES notation for [fluoro(phenyl)methyl] trifluoromethanesulfonate?
The canonical SMILES for [fluoro(phenyl)methyl] trifluoromethanesulfonate is O=S(=O)(OC(F)c1ccccc1)C(F)(F)F.
What is the InChIKey of [fluoro(phenyl)methyl] trifluoromethanesulfonate?
The InChIKey is TWTRDMVOJQVRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F4O3S/c9-7(6-4-2-1-3-5-6)15-16(13,14)8(10,11)12/h1-5,7H.
What are the key properties of [fluoro(phenyl)methyl] trifluoromethanesulfonate?
[fluoro(phenyl)methyl] trifluoromethanesulfonate has a molecular weight of 258.19 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 [fluoro(phenyl)methyl] trifluoromethanesulfonate is sourced from PubChem (CID 175221512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).