4-hydroxy-1-(4-methylbenzenesulfonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 10962
• Molecular Formular: C12H15NO5S
• Molecular Mass: 285.3162
• Monoisotopic Mass: 285.06709359
• SMILES: S(=O)(=O)(N1C(C(=O)O)CC(C1)O)c1ccc(cc1)C
• Canonical SMILES: OC1CC(N(C1)S(=O)(=O)c1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C12H15NO5S/c1-8-2-4-10(5-3-8)19(17,18)13-7-9(14)6-11(13)12(15)16/h2-5,9,11,14H,6-7H2,1H3,(H,15,16)
• InChIKey: UAFPTDLCLKLJKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-(4-methylbenzenesulfonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1-(4-methylbenzenesulfonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 4-Hydroxy-1-[(4-methylphenyl)sulfonyl]-2-pyrrolidinecarboxylic acid

Database IDs

• CAS Number: 20275-18-7
• MDL Number: MFCD00215527
• PubChem SID: 160974269
• PubChem CID: 296099

CALCULATED PROPERTIES

• Acid pKa: 3.1298273
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8548334
• LogD (pH = 7.4): -2.9689033
• Log P: 0.48808956
• Molar Refractivity: 67.7393 cm^3
• Polarizability: 27.1008 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%