3-(3-hydroxyphenyl)-1,3-thiazolidine-2,4-dione

• ChemBase ID: 113454
• Molecular Formular: C9H7NO3S
• Molecular Mass: 209.22178
• Monoisotopic Mass: 209.01466409
• SMILES: N1(C(=O)SCC1=O)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)N1C(=O)CSC1=O
• InChI: InChI=1S/C9H7NO3S/c11-7-3-1-2-6(4-7)10-8(12)5-14-9(10)13/h1-4,11H,5H2
• InChIKey: RFFHYSNSXNZTOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxyphenyl)-1,3-thiazolidine-2,4-dione
• IUPAC Traditional name: 3-(3-hydroxyphenyl)-1,3-thiazolidine-2,4-dione
• Synonyms: 3-(3-Hydroxy-phenyl)-thiazolidine-2,4-dione

Database IDs

• CAS Number: 51964-26-2
• MDL Number: MFCD01026729
• PubChem SID: 162098804
• PubChem CID: 1235122

CALCULATED PROPERTIES

• Acid pKa: 9.048828
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3001829
• LogD (pH = 7.4): 1.2907246
• Log P: 1.3003049
• Molar Refractivity: 52.1948 cm^3
• Polarizability: 20.157244 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.544

Product Information

• Purity: 95+%