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

C20H21F3O7S — CID 11705302

IUPAC2-ethoxy-3-[4-[2-[4-(trifluoromethylsulfonyloxy)phenyl]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCc2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1)C(=O)O
InChIInChI=1S/C20H21F3O7S/c1-2-28-18(19(24)25)13-15-5-7-16(8-6-15)29-12-11-14-3-9-17(10-4-14)30-31(26,27)20(21,22)23/h3-10,18H,2,11-13H2,1H3,(H,24,25)
InChIKeyOSYTTZRFNXMLKZ-UHFFFAOYSA-N
MW462.44 g/mol
LogP3.57
Rot. Bonds11

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

2-ethoxy-3-[4-[2-[4-(trifluoromethylsulfonyloxy)phenyl]ethoxy]phenyl]propanoic acid (PubChem CID 11705302) has the molecular formula C20H21F3O7S and a molecular weight of 462.44 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[4-(trifluoromethylsulfonyloxy)phenyl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[4-(trifluoromethylsulfonyloxy)phenyl]ethoxy]phenyl]propanoic acid
PubChem CID11705302
Molecular FormulaC20H21F3O7S
Molecular Weight462.44 g/mol
Exact Mass462.10
IUPAC Name2-ethoxy-3-[4-[2-[4-(trifluoromethylsulfonyloxy)phenyl]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCc2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1)C(=O)O
InChIInChI=1S/C20H21F3O7S/c1-2-28-18(19(24)25)13-15-5-7-16(8-6-15)29-12-11-14-3-9-17(10-4-14)30-31(26,27)20(21,22)23/h3-10,18H,2,11-13H2,1H3,(H,24,25)
InChIKeyOSYTTZRFNXMLKZ-UHFFFAOYSA-N
XLogP3.57
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-ethoxy-3-[4-[2-[4-(trifluoromethylsulfonyloxy)phenyl]ethoxy]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

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[4-(trifluoromethylsulfonyloxy)phenyl]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[4-(trifluoromethylsulfonyloxy)phenyl]ethoxy]phenyl]propanoic acid (CID 11705302) is 2-ethoxy-3-[4-[2-[4-(trifluoromethylsulfonyloxy)phenyl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[4-(trifluoromethylsulfonyloxy)phenyl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[4-(trifluoromethylsulfonyloxy)phenyl]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCc2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-[4-(trifluoromethylsulfonyloxy)phenyl]ethoxy]phenyl]propanoic acid?
The InChIKey is OSYTTZRFNXMLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O7S/c1-2-28-18(19(24)25)13-15-5-7-16(8-6-15)29-12-11-14-3-9-17(10-4-14)30-31(26,27)20(21,22)23/h3-10,18H,2,11-13H2,1H3,(H,24,25).
What are the key properties of 2-ethoxy-3-[4-[2-[4-(trifluoromethylsulfonyloxy)phenyl]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[4-(trifluoromethylsulfonyloxy)phenyl]ethoxy]phenyl]propanoic acid has a molecular weight of 462.44 g/mol, XLogP of 3.57, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-[4-(trifluoromethylsulfonyloxy)phenyl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 11705302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).