2-[2-(trifluoromethyl)benzenesulfonamido]propanoic acid

• ChemBase ID: 231811
• Molecular Formular: C10H10F3NO4S
• Molecular Mass: 297.2509096
• Monoisotopic Mass: 297.02826347
• SMILES: S(=O)(=O)(c1c(C(F)(F)F)cccc1)NC(C(=O)O)C
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C10H10F3NO4S/c1-6(9(15)16)14-19(17,18)8-5-3-2-4-7(8)10(11,12)13/h2-6,14H,1H3,(H,15,16)
• InChIKey: ADMRLEYIFPXHND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(trifluoromethyl)benzenesulfonamido]propanoic acid
• IUPAC Traditional name: 2-[2-(trifluoromethyl)benzenesulfonamido]propanoic acid
• Synonyms: 2-(2-Trifluoromethyl-benzenesulfonylamino)-propionic acid

Database IDs

• MDL Number: MFCD03619008
• PubChem SID: 164287721
• PubChem CID: 3315227

CALCULATED PROPERTIES

• Acid pKa: 3.0569007
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.68305683
• LogD (pH = 7.4): -1.7522808
• Log P: 1.7275487
• Molar Refractivity: 59.6648 cm^3
• Polarizability: 23.144363 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 2.13

Product Information

• Purity: 95%