3-trifluoromethanesulfonamidopropanoic acid

• ChemBase ID: 282874
• Molecular Formular: C4H6F3NO4S
• Molecular Mass: 221.1549496
• Monoisotopic Mass: 220.99696334
• SMILES: S(=O)(=O)(C(F)(F)F)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C4H6F3NO4S/c5-4(6,7)13(11,12)8-2-1-3(9)10/h8H,1-2H2,(H,9,10)
• InChIKey: VVKOBHARLVYDML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-trifluoromethanesulfonamidopropanoic acid
• IUPAC Traditional name: 3-trifluoromethanesulfonamidopropanoic acid
• Synonyms: 3-(trifluoromethane)sulfonamidopropanoic acid

Database IDs

• MDL Number: MFCD11649572
• PubChem SID: 180668405
• PubChem CID: 15673148

CALCULATED PROPERTIES

• Acid pKa: 3.3029366
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7473401
• LogD (pH = 7.4): -3.6845198
• Log P: 0.5118332
• Molar Refractivity: 34.198 cm^3
• Polarizability: 14.094842 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 1.281

Product Information

• Purity: 95%