ethyl (2S,3R)-2,3-dihydroxy-3-[2-(trifluoromethylsulfonyloxy)phenyl]propanoate

C12H13F3O7S — CID 101421170

IUPACethyl (2S,3R)-2,3-dihydroxy-3-[2-(trifluoromethylsulfonyloxy)phenyl]propanoate
SMILESCCOC(=O)[C@@H](O)[C@H](O)c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H13F3O7S/c1-2-21-11(18)10(17)9(16)7-5-3-4-6-8(7)22-23(19,20)12(13,14)15/h3-6,9-10,16-17H,2H2,1H3/t9-,10+/m1/s1
InChIKeyFMFUUUPWRKFZJJ-ZJUUUORDSA-N
MW358.29 g/mol
LogP0.87
Rot. Bonds6

About ethyl (2S,3R)-2,3-dihydroxy-3-[2-(trifluoromethylsulfonyloxy)phenyl]propanoate

ethyl (2S,3R)-2,3-dihydroxy-3-[2-(trifluoromethylsulfonyloxy)phenyl]propanoate (PubChem CID 101421170) has the molecular formula C12H13F3O7S and a molecular weight of 358.29 g/mol. Its IUPAC name is ethyl (2S,3R)-2,3-dihydroxy-3-[2-(trifluoromethylsulfonyloxy)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-2,3-dihydroxy-3-[2-(trifluoromethylsulfonyloxy)phenyl]propanoate
PubChem CID101421170
Molecular FormulaC12H13F3O7S
Molecular Weight358.29 g/mol
Exact Mass358.03
IUPAC Nameethyl (2S,3R)-2,3-dihydroxy-3-[2-(trifluoromethylsulfonyloxy)phenyl]propanoate
SMILESCCOC(=O)[C@@H](O)[C@H](O)c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H13F3O7S/c1-2-21-11(18)10(17)9(16)7-5-3-4-6-8(7)22-23(19,20)12(13,14)15/h3-6,9-10,16-17H,2H2,1H3/t9-,10+/m1/s1
InChIKeyFMFUUUPWRKFZJJ-ZJUUUORDSA-N
XLogP0.87
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.29
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze ethyl (2S,3R)-2,3-dihydroxy-3-[2-(trifluoromethylsulfonyloxy)phenyl]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

ethyl 2,3-dihydroxy-3-[2-(trifluoromethyl)phenyl]propanoate
CID 171866347
ethyl 3-(2-ethylphenyl)-2,3-dihydroxypropanoate
CID 171865666
ethyl 2,3-dihydroxy-3-(2-sulfanylphenyl)propanoate
CID 171865532
ethyl 2-fluoro-3-hydroxy-3-[2-(trifluoromethoxy)phenyl]propanoate
CID 79366819
ethyl 2,3-dihydroxy-3-(2-methylsulfanylphenyl)propanoate
CID 171865642
ethyl 2,3-dihydroxy-3-(2-hydroxy-3-methoxyphenyl)propanoate
CID 171865973
ethyl 2-methyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 22241348
(2-propanoylphenyl) trifluoromethanesulfonate
CID 11448916
ethyl 2,3-dihydroxy-3-[2-(2-hydroxyethyl)phenyl]propanoate
CID 171866052
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
ethyl 2,2-difluoro-2-(2-propan-2-ylphenoxy)acetate
CID 66452195
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2,3-dihydroxy-3-[2-(trifluoromethylsulfonyloxy)phenyl]propanoate?
The IUPAC name of ethyl (2S,3R)-2,3-dihydroxy-3-[2-(trifluoromethylsulfonyloxy)phenyl]propanoate (CID 101421170) is ethyl (2S,3R)-2,3-dihydroxy-3-[2-(trifluoromethylsulfonyloxy)phenyl]propanoate.
What is the SMILES notation for ethyl (2S,3R)-2,3-dihydroxy-3-[2-(trifluoromethylsulfonyloxy)phenyl]propanoate?
The canonical SMILES for ethyl (2S,3R)-2,3-dihydroxy-3-[2-(trifluoromethylsulfonyloxy)phenyl]propanoate is CCOC(=O)[C@@H](O)[C@H](O)c1ccccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl (2S,3R)-2,3-dihydroxy-3-[2-(trifluoromethylsulfonyloxy)phenyl]propanoate?
The InChIKey is FMFUUUPWRKFZJJ-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H13F3O7S/c1-2-21-11(18)10(17)9(16)7-5-3-4-6-8(7)22-23(19,20)12(13,14)15/h3-6,9-10,16-17H,2H2,1H3/t9-,10+/m1/s1.
What are the key properties of ethyl (2S,3R)-2,3-dihydroxy-3-[2-(trifluoromethylsulfonyloxy)phenyl]propanoate?
ethyl (2S,3R)-2,3-dihydroxy-3-[2-(trifluoromethylsulfonyloxy)phenyl]propanoate has a molecular weight of 358.29 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2,3-dihydroxy-3-[2-(trifluoromethylsulfonyloxy)phenyl]propanoate is sourced from PubChem (CID 101421170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).