2-[2-[4-(trifluoromethylsulfonyl)anilino]ethoxy]acetic acid

C11H12F3NO5S — CID 79468205

IUPAC2-[2-[4-(trifluoromethylsulfonyl)anilino]ethoxy]acetic acid
SMILESO=C(O)COCCNc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H12F3NO5S/c12-11(13,14)21(18,19)9-3-1-8(2-4-9)15-5-6-20-7-10(16)17/h1-4,15H,5-7H2,(H,16,17)
InChIKeyZLBHPGLZLPFDPH-UHFFFAOYSA-N
MW327.28 g/mol
LogP1.49
Rot. Bonds7

About 2-[2-[4-(trifluoromethylsulfonyl)anilino]ethoxy]acetic acid

2-[2-[4-(trifluoromethylsulfonyl)anilino]ethoxy]acetic acid (PubChem CID 79468205) has the molecular formula C11H12F3NO5S and a molecular weight of 327.28 g/mol. Its IUPAC name is 2-[2-[4-(trifluoromethylsulfonyl)anilino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(trifluoromethylsulfonyl)anilino]ethoxy]acetic acid
PubChem CID79468205
Molecular FormulaC11H12F3NO5S
Molecular Weight327.28 g/mol
Exact Mass327.04
IUPAC Name2-[2-[4-(trifluoromethylsulfonyl)anilino]ethoxy]acetic acid
SMILESO=C(O)COCCNc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H12F3NO5S/c12-11(13,14)21(18,19)9-3-1-8(2-4-9)15-5-6-20-7-10(16)17/h1-4,15H,5-7H2,(H,16,17)
InChIKeyZLBHPGLZLPFDPH-UHFFFAOYSA-N
XLogP1.49
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(trifluoromethylsulfonyl)anilino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[4-(trifluoromethylsulfonyl)anilino]ethoxy]acetic acid (CID 79468205) is 2-[2-[4-(trifluoromethylsulfonyl)anilino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-(trifluoromethylsulfonyl)anilino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[4-(trifluoromethylsulfonyl)anilino]ethoxy]acetic acid is O=C(O)COCCNc1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 2-[2-[4-(trifluoromethylsulfonyl)anilino]ethoxy]acetic acid?
The InChIKey is ZLBHPGLZLPFDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO5S/c12-11(13,14)21(18,19)9-3-1-8(2-4-9)15-5-6-20-7-10(16)17/h1-4,15H,5-7H2,(H,16,17).
What are the key properties of 2-[2-[4-(trifluoromethylsulfonyl)anilino]ethoxy]acetic acid?
2-[2-[4-(trifluoromethylsulfonyl)anilino]ethoxy]acetic acid has a molecular weight of 327.28 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(trifluoromethylsulfonyl)anilino]ethoxy]acetic acid is sourced from PubChem (CID 79468205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).