3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoic acid

• ChemBase ID: 253425
• Molecular Formular: C11H8F3NO3S
• Molecular Mass: 291.2463296
• Monoisotopic Mass: 291.01769878
• SMILES: c1(C(C(F)(F)F)(CC(=O)O)O)nc2c(s1)cccc2
• Canonical SMILES: OC(=O)CC(C(F)(F)F)(c1nc2c(s1)cccc2)O
• InChI: InChI=1S/C11H8F3NO3S/c12-11(13,14)10(18,5-8(16)17)9-15-6-3-1-2-4-7(6)19-9/h1-4,18H,5H2,(H,16,17)
• InChIKey: DCKLBQUDHCHYGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoic acid
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoic acid
• Synonyms: 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoic acid

Database IDs

• MDL Number: MFCD08852695
• PubChem SID: 164309335
• PubChem CID: 16227810

CALCULATED PROPERTIES

• Polarizability: 23.62308 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.385403
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2317334
• LogD (pH = 7.4): -0.5253943
• Log P: 2.377295
• Molar Refractivity: 59.2157 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.719

Product Information

• Purity: 95%