(1,1,1-trifluoro-3-phenylpropan-2-yl) trifluoromethanesulfonate

C10H8F6O3S — CID 101332301

IUPAC(1,1,1-trifluoro-3-phenylpropan-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(OC(Cc1ccccc1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H8F6O3S/c11-9(12,13)8(6-7-4-2-1-3-5-7)19-20(17,18)10(14,15)16/h1-5,8H,6H2
InChIKeyIPBXKQCLHWMXIM-UHFFFAOYSA-N
MW322.23 g/mol
LogP3.03
Rot. Bonds4

About (1,1,1-trifluoro-3-phenylpropan-2-yl) trifluoromethanesulfonate

(1,1,1-trifluoro-3-phenylpropan-2-yl) trifluoromethanesulfonate (PubChem CID 101332301) has the molecular formula C10H8F6O3S and a molecular weight of 322.23 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-phenylpropan-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-phenylpropan-2-yl) trifluoromethanesulfonate
PubChem CID101332301
Molecular FormulaC10H8F6O3S
Molecular Weight322.23 g/mol
Exact Mass322.01
IUPAC Name(1,1,1-trifluoro-3-phenylpropan-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(OC(Cc1ccccc1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H8F6O3S/c11-9(12,13)8(6-7-4-2-1-3-5-7)19-20(17,18)10(14,15)16/h1-5,8H,6H2
InChIKeyIPBXKQCLHWMXIM-UHFFFAOYSA-N
XLogP3.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 53.03
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

3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate
CID 18926415
[(2R)-2-fluoro-3-phenylpropyl] trifluoromethanesulfonate
CID 135071725
3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoic acid
CID 174204150
[fluoro(phenyl)methyl] trifluoromethanesulfonate
CID 175221512
(2S)-2-benzyl-3,3,3-trifluoropropanoic acid
CID 101484262
benzyl 3-methyl-2-(trifluoromethylsulfonyloxy)butanoate
CID 14846067
[1-(4-octadecoxyphenyl)-2-phenylethyl] trifluoromethanesulfonate
CID 22342190
benzyl 4-bromo-2-(trifluoromethylsulfonyloxy)butanoate
CID 11090772
2-phenylethyl (2S)-2-(trifluoromethylsulfonyloxy)butanoate
CID 140526627
3-phenyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid
CID 174386081
azane;[bromo(phenyl)methyl] trifluoromethanesulfonate
CID 175388177
[2-phenyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 166468774

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-3-phenylpropan-2-yl) trifluoromethanesulfonate?
The IUPAC name of (1,1,1-trifluoro-3-phenylpropan-2-yl) trifluoromethanesulfonate (CID 101332301) is (1,1,1-trifluoro-3-phenylpropan-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1,1,1-trifluoro-3-phenylpropan-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (1,1,1-trifluoro-3-phenylpropan-2-yl) trifluoromethanesulfonate is O=S(=O)(OC(Cc1ccccc1)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-3-phenylpropan-2-yl) trifluoromethanesulfonate?
The InChIKey is IPBXKQCLHWMXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F6O3S/c11-9(12,13)8(6-7-4-2-1-3-5-7)19-20(17,18)10(14,15)16/h1-5,8H,6H2.
What are the key properties of (1,1,1-trifluoro-3-phenylpropan-2-yl) trifluoromethanesulfonate?
(1,1,1-trifluoro-3-phenylpropan-2-yl) trifluoromethanesulfonate has a molecular weight of 322.23 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-3-phenylpropan-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 101332301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).