(2S)-2-methoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid

C11H11F3O6S — CID 141062469

IUPAC(2S)-2-methoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
SMILESCO[C@@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C11H11F3O6S/c1-19-9(10(15)16)6-7-2-4-8(5-3-7)20-21(17,18)11(12,13)14/h2-5,9H,6H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyZKGYLSUHNNHOSC-VIFPVBQESA-N
MW328.26 g/mol
LogP1.56
Rot. Bonds6

About (2S)-2-methoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid

(2S)-2-methoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid (PubChem CID 141062469) has the molecular formula C11H11F3O6S and a molecular weight of 328.26 g/mol. Its IUPAC name is (2S)-2-methoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-methoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
PubChem CID141062469
Molecular FormulaC11H11F3O6S
Molecular Weight328.26 g/mol
Exact Mass328.02
IUPAC Name(2S)-2-methoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
SMILESCO[C@@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C11H11F3O6S/c1-19-9(10(15)16)6-7-2-4-8(5-3-7)20-21(17,18)11(12,13)14/h2-5,9H,6H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyZKGYLSUHNNHOSC-VIFPVBQESA-N
XLogP1.56
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.26
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-methoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid 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

(2S)-2-methoxy-3-[4-[3-[4-(trifluoromethoxy)phenoxy]propoxy]phenyl]propanoic acid
CID 58822828
(2S)-3-[4-(carboxymethoxy)phenyl]-2-methoxypropanoic acid
CID 141080172
(2R)-2-methoxy-3-phenylpropanoic acid
CID 72942339
[4-[(2S)-2,3-diamino-3-oxopropyl]phenyl] trifluoromethanesulfonate
CID 175201724
(2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid
CID 69421095
(2S)-3-(4-aminophenyl)-2-methoxypropanoic acid
CID 67008033
3-(4-acetyloxyphenyl)-2-(trifluoromethylsulfonyloxy)propanoic acid
CID 58900342
barium(2+);hydride;3-(4-hydroxyphenyl)-2-methoxypropanoic acid
CID 173177553
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 21345421
3-(4-hydroxyphenyl)-2-methoxypropanoic acid;N-methylmethanamine
CID 173177710
strontium;hydride;2-methoxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 173177558
3-[4-[3-[4-(4-tert-butylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 18443221

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-methoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid (CID 141062469) is (2S)-2-methoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-methoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-methoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid is CO[C@@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-methoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid?
The InChIKey is ZKGYLSUHNNHOSC-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11F3O6S/c1-19-9(10(15)16)6-7-2-4-8(5-3-7)20-21(17,18)11(12,13)14/h2-5,9H,6H2,1H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-methoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid?
(2S)-2-methoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid has a molecular weight of 328.26 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid is sourced from PubChem (CID 141062469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).