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

• ChemBase ID: 232750
• Molecular Formular: C13H16N2O5S
• Molecular Mass: 312.34154
• Monoisotopic Mass: 312.07799262
• SMILES: S(=O)(=O)(N1C(C(=O)O)CCC1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C13H16N2O5S/c1-9(16)14-10-4-6-11(7-5-10)21(19,20)15-8-2-3-12(15)13(17)18/h4-7,12H,2-3,8H2,1H3,(H,14,16)(H,17,18)
• InChIKey: MLBDVSSNNTVKSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetamidobenzenesulfonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(4-acetamidobenzenesulfonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-{[4-(acetylamino)phenyl]sulfonyl}pyrrolidine-2-carboxylic acid

Database IDs

• CAS Number: 64527-22-6
• MDL Number: MFCD01048844
• PubChem SID: 164288660
• PubChem CID: 2921826

CALCULATED PROPERTIES

• Acid pKa: 2.9746919
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1255095
• LogD (pH = 7.4): -3.117444
• Log P: 0.36007616
• Molar Refractivity: 76.2432 cm^3
• Polarizability: 29.609335 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%