methyl 3-hydroxy-3-phenyl-2-(trifluoromethylsulfonyl)propanoate

C11H11F3O5S — CID 69139262

IUPACmethyl 3-hydroxy-3-phenyl-2-(trifluoromethylsulfonyl)propanoate
SMILESCOC(=O)C(C(O)c1ccccc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H11F3O5S/c1-19-10(16)9(20(17,18)11(12,13)14)8(15)7-5-3-2-4-6-7/h2-6,8-9,15H,1H3
InChIKeyIIQPZSRKMWPJJB-UHFFFAOYSA-N
MW312.27 g/mol
LogP1.20
Rot. Bonds4

About methyl 3-hydroxy-3-phenyl-2-(trifluoromethylsulfonyl)propanoate

methyl 3-hydroxy-3-phenyl-2-(trifluoromethylsulfonyl)propanoate (PubChem CID 69139262) has the molecular formula C11H11F3O5S and a molecular weight of 312.27 g/mol. Its IUPAC name is methyl 3-hydroxy-3-phenyl-2-(trifluoromethylsulfonyl)propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-3-phenyl-2-(trifluoromethylsulfonyl)propanoate
PubChem CID69139262
Molecular FormulaC11H11F3O5S
Molecular Weight312.27 g/mol
Exact Mass312.03
IUPAC Namemethyl 3-hydroxy-3-phenyl-2-(trifluoromethylsulfonyl)propanoate
SMILESCOC(=O)C(C(O)c1ccccc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H11F3O5S/c1-19-10(16)9(20(17,18)11(12,13)14)8(15)7-5-3-2-4-6-7/h2-6,8-9,15H,1H3
InChIKeyIIQPZSRKMWPJJB-UHFFFAOYSA-N
XLogP1.20
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-hydroxy-3-phenyl-2-(trifluoromethylsulfonyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-hydroxy-2-methylsulfonyl-3-phenylpropanoate
CID 175120502
benzyl (2R,3R)-3-hydroxy-3-phenyl-2-(trifluoromethylsulfonyl)propanoate
CID 174385767
methyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate
CID 14104123
methyl (2S,3S)-3-hydroxy-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11323754
methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate
CID 102026591
1,2-diphenylethane-1,2-diol;methanesulfonic acid
CID 57363902
methyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbutanoate
CID 101428067
methyl 3-methylsulfonyl-2-phenylpropanoate
CID 64560571
methyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylsulfanylpropanoate
CID 10108177
methyl 2-amino-4,4,4-trifluoro-3-phenylbutanoate
CID 68725831
methyl 2-phenyl-3-[4-(trifluoromethylsulfonyl)anilino]propanoate
CID 71871507
methyl 2-(2-tert-butylsulfonylethylamino)-2-phenylacetate
CID 106723580

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-3-phenyl-2-(trifluoromethylsulfonyl)propanoate?
The IUPAC name of methyl 3-hydroxy-3-phenyl-2-(trifluoromethylsulfonyl)propanoate (CID 69139262) is methyl 3-hydroxy-3-phenyl-2-(trifluoromethylsulfonyl)propanoate.
What is the SMILES notation for methyl 3-hydroxy-3-phenyl-2-(trifluoromethylsulfonyl)propanoate?
The canonical SMILES for methyl 3-hydroxy-3-phenyl-2-(trifluoromethylsulfonyl)propanoate is COC(=O)C(C(O)c1ccccc1)S(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 3-hydroxy-3-phenyl-2-(trifluoromethylsulfonyl)propanoate?
The InChIKey is IIQPZSRKMWPJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O5S/c1-19-10(16)9(20(17,18)11(12,13)14)8(15)7-5-3-2-4-6-7/h2-6,8-9,15H,1H3.
What are the key properties of methyl 3-hydroxy-3-phenyl-2-(trifluoromethylsulfonyl)propanoate?
methyl 3-hydroxy-3-phenyl-2-(trifluoromethylsulfonyl)propanoate has a molecular weight of 312.27 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-3-phenyl-2-(trifluoromethylsulfonyl)propanoate is sourced from PubChem (CID 69139262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).