3-(4-methylbenzenesulfonyl)-1,3-thiazolidine-2-carboxylic acid

• ChemBase ID: 10857
• Molecular Formular: C11H13NO4S2
• Molecular Mass: 287.35522
• Monoisotopic Mass: 287.0285999
• SMILES: N1(S(=O)(=O)c2ccc(cc2)C)C(C(=O)O)SCC1
• Canonical SMILES: OC(=O)C1SCCN1S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C11H13NO4S2/c1-8-2-4-9(5-3-8)18(15,16)12-6-7-17-10(12)11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)
• InChIKey: QMMCDUMVSRECJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylbenzenesulfonyl)-1,3-thiazolidine-2-carboxylic acid
• IUPAC Traditional name: 3-(4-methylbenzenesulfonyl)-1,3-thiazolidine-2-carboxylic acid
• Synonyms: 3-(Toluene-4-sulfonyl)-thiazolidine-2-carboxylic acid

Database IDs

• CAS Number: 408360-05-4
• MDL Number: MFCD01048693
• PubChem SID: 160974164
• PubChem CID: 3112776

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 2.9444125
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.784055
• LogD (pH = 7.4): -1.7519237
• Log P: 1.728906
• Molar Refractivity: 69.3457 cm^3
• Polarizability: 27.674538 Å^3
• Polar Surface Area: 74.68 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false