2-hydroxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid

C10H9F3O6S — CID 101487578

IUPAC2-hydroxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
SMILESCC(O)(C(=O)O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H9F3O6S/c1-9(16,8(14)15)6-2-4-7(5-3-6)19-20(17,18)10(11,12)13/h2-5,16H,1H3,(H,14,15)
InChIKeyQBNGBAVPLKBVFH-UHFFFAOYSA-N
MW314.24 g/mol
LogP1.21
Rot. Bonds4

About 2-hydroxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid

2-hydroxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid (PubChem CID 101487578) has the molecular formula C10H9F3O6S and a molecular weight of 314.24 g/mol. Its IUPAC name is 2-hydroxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
PubChem CID101487578
Molecular FormulaC10H9F3O6S
Molecular Weight314.24 g/mol
Exact Mass314.01
IUPAC Name2-hydroxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
SMILESCC(O)(C(=O)O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H9F3O6S/c1-9(16,8(14)15)6-2-4-7(5-3-6)19-20(17,18)10(11,12)13/h2-5,16H,1H3,(H,14,15)
InChIKeyQBNGBAVPLKBVFH-UHFFFAOYSA-N
XLogP1.21
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.24
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N,N-dimethylmethanamine;4-(trifluoromethylsulfonyloxy)benzoic acid
CID 173103797
2-hydroxy-2-(4-hydroxyphenyl)propanoic acid
CID 22056978
(2R)-2-hydroxy-2-(4-methylphenyl)propanoic acid
CID 21123439
(2R)-2-hydroxy-2-[4-(2-methoxyethoxy)phenyl]propanoic acid
CID 70114787
2-hydroxy-2-(4-propoxyphenyl)propanoic acid
CID 61237802
(2R)-2-hydroxy-2-phenylpropanoic acid
CID 736858
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid;trifluoromethanesulfonic acid
CID 87606974
[4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-[4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-(trifluoromethylsulfonyloxy)phenyl]butyl]phenoxy]phenyl]butyl]phenyl] trifluoromethanesulfonate
CID 22603567
2-(4-chlorophenyl)-2-hydroxypropanoic acid
CID 10013044
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
(2S)-2-hydroxy-2-(4-phenylmethoxyphenyl)propanoic acid
CID 131871320
bis[4-(trifluoromethylsulfonyloxy)phenyl]iodanium
CID 154723322

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid?
The IUPAC name of 2-hydroxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid (CID 101487578) is 2-hydroxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid.
What is the SMILES notation for 2-hydroxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid?
The canonical SMILES for 2-hydroxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid is CC(O)(C(=O)O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 2-hydroxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid?
The InChIKey is QBNGBAVPLKBVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O6S/c1-9(16,8(14)15)6-2-4-7(5-3-6)19-20(17,18)10(11,12)13/h2-5,16H,1H3,(H,14,15).
What are the key properties of 2-hydroxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid?
2-hydroxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid has a molecular weight of 314.24 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid is sourced from PubChem (CID 101487578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).