N-(benzenesulfonyl)benzenesulfonamide tert-butyl (2S)-pyrrolidine-2-carboxylate

• ChemBase ID: 155405
• Molecular Formular: C21H28N2O6S2
• Molecular Mass: 468.58682
• Monoisotopic Mass: 468.13887863
• SMILES: CC(C)(C)OC(=O)[C@@H]1CCCN1.c1ccc(cc1)S(=O)(=O)NS(=O)(=O)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)NS(=O)(=O)c1ccccc1.O=C([C@@H]1CCCN1)OC(C)(C)C
• InChI: InChI=1S/C12H11NO4S2.C9H17NO2/c14-18(15,11-7-3-1-4-8-11)13-19(16,17)12-9-5-2-6-10-12;1-9(2,3)12-8(11)7-5-4-6-10-7/h1-10,13H;7,10H,4-6H2,1-3H3/t;7-/m.0/s1
• InChIKey: QWCDJOBXFKHRJN-ZLTKDMPESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(benzenesulfonyl)benzenesulfonamide tert-butyl (2S)-pyrrolidine-2-carboxylate
• IUPAC Traditional name: N-(benzenesulfonyl)benzenesulfonamide tert-butyl (2S)-pyrrolidine-2-carboxylate
• Synonyms: L-Proline tert-butyl ester dibenzenesulfonimide salt

Database IDs

• CAS Number: 83283-35-6
• EC Number: 280-365-2
• MDL Number: MFCD00069904
• Beilstein Number: 3583782
• PubChem SID: 24898740; 162249543
• PubChem CID: 16219877

CALCULATED PROPERTIES

• Acid pKa: 1.7829245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0854344
• LogD (pH = 7.4): 3.0855067
• Log P: 2.1774497
• Molar Refractivity: 71.5318 cm^3
• Polarizability: 29.371698 Å^3
• Polar Surface Area: 80.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C9H17NO2 · C12H11NO4S2