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

• ChemBase ID: 60002
• Molecular Formular: C10H10ClNO3S
• Molecular Mass: 259.7093
• Monoisotopic Mass: 259.00699187
• SMILES: N1[C@@H](C(=O)O)CSC1c1cc(c(cc1)O)Cl
• Canonical SMILES: OC(=O)[C@H]1CSC(N1)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C10H10ClNO3S/c11-6-3-5(1-2-8(6)13)9-12-7(4-16-9)10(14)15/h1-3,7,9,12-13H,4H2,(H,14,15)/t7-,9?/m1/s1
• InChIKey: CJAPWNWFLYPMDO-YOXFSPIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-2-(3-chloro-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: (4S)-2-(3-chloro-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: (4S)-2-(3-Chloro-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD15730788
• PubChem SID: 162025743
• PubChem CID: 51342249

CALCULATED PROPERTIES

• Acid pKa: 2.4155912
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.32446268
• LogD (pH = 7.4): -1.1421243
• Log P: -0.29830867
• Molar Refractivity: 62.0571 cm^3
• Polarizability: 24.640295 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false