(4S)-2-(2,3,4-trifluorophenyl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 60000
• Molecular Formular: C10H8F3NO2S
• Molecular Mass: 263.2362296
• Monoisotopic Mass: 263.02278416
• SMILES: c1(C2N[C@@H](C(=O)O)CS2)c(c(c(cc1)F)F)F
• Canonical SMILES: OC(=O)[C@H]1CSC(N1)c1ccc(c(c1F)F)F
• InChI: InChI=1S/C10H8F3NO2S/c11-5-2-1-4(7(12)8(5)13)9-14-6(3-17-9)10(15)16/h1-2,6,9,14H,3H2,(H,15,16)/t6-,9?/m1/s1
• InChIKey: OWSQVKZOOHZWPY-VJSCVCEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-2-(2,3,4-trifluorophenyl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: (4S)-2-(2,3,4-trifluorophenyl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: (4S)-2-(2,3,4-Trifluorophenyl)-1,3-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD15730786
• PubChem SID: 162064763
• PubChem CID: 51342247

CALCULATED PROPERTIES

• Acid pKa: 2.0918896
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2141117
• LogD (pH = 7.4): -1.1888679
• Log P: -0.012932882
• Molar Refractivity: 55.9206 cm^3
• Polarizability: 21.410215 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false