1-(4-methoxybenzenesulfonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 11397
• Molecular Formular: C12H15NO5S
• Molecular Mass: 285.3162
• Monoisotopic Mass: 285.06709359
• SMILES: S(=O)(=O)(N1C(C(=O)O)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C12H15NO5S/c1-18-9-4-6-10(7-5-9)19(16,17)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)
• InChIKey: LWZATQDWEXAGQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxybenzenesulfonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(4-methoxybenzenesulfonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(4-Methoxy-benzenesulfonyl)-pyrrolidine-2-carboxylic acid; 1-[(4-methoxyphenyl)sulfonyl]proline; 1-[(4-methoxyphenyl)sulfonyl]pyrrolidine-2-carboxylic acid

Database IDs

• CAS Number: 81242-27-5
• MDL Number: MFCD01892448
• PubChem SID: 160974704
• PubChem CID: 2882267

CALCULATED PROPERTIES

• Acid pKa: 2.7882276
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6864072
• LogD (pH = 7.4): -2.530261
• Log P: 0.9646945
• Molar Refractivity: 67.8434 cm^3
• Polarizability: 27.22515 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.766
• Hydrophobicity(logP): 1.792

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%