4,4,5,5,5-pentafluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)pentanoic acid

• ChemBase ID: 243771
• Molecular Formular: C9H8F5NO3S
• Molecular Mass: 305.221736
• Monoisotopic Mass: 305.01450522
• SMILES: C(C(C(F)(F)F)(F)F)(c1nc(cs1)C)(CC(=O)O)O
• Canonical SMILES: OC(=O)CC(C(C(F)(F)F)(F)F)(c1scc(n1)C)O
• InChI: InChI=1S/C9H8F5NO3S/c1-4-3-19-6(15-4)7(18,2-5(16)17)8(10,11)9(12,13)14/h3,18H,2H2,1H3,(H,16,17)
• InChIKey: LEZBWSFYKCARJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,5-pentafluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)pentanoic acid
• IUPAC Traditional name: 4,4,5,5,5-pentafluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)pentanoic acid
• Synonyms: 4,4,5,5,5-pentafluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)pentanoic acid

Database IDs

• MDL Number: MFCD22578746
• PubChem SID: 164299681
• PubChem CID: 71757342

CALCULATED PROPERTIES

• Acid pKa: 3.9516227
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.16760412
• LogD (pH = 7.4): -1.4609785
• Log P: 1.7278746
• Molar Refractivity: 52.6129 cm^3
• Polarizability: 19.989958 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.144

Product Information

• Purity: 95%