1-(4-methylbenzenesulfonyl)pyrrolidin-3-yl 4-methylbenzene-1-sulfonate

• ChemBase ID: 178787
• Molecular Formular: C18H21NO5S2
• Molecular Mass: 395.49304
• Monoisotopic Mass: 395.08611478
• SMILES: C1C(CN(C1)S(=O)(=O)c1ccc(cc1)C)OS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OC1CCN(C1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C18H21NO5S2/c1-14-3-7-17(8-4-14)25(20,21)19-12-11-16(13-19)24-26(22,23)18-9-5-15(2)6-10-18/h3-10,16H,11-13H2,1-2H3
• InChIKey: YLPLVVAXXZWTIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzenesulfonyl)pyrrolidin-3-yl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 1-(4-methylbenzenesulfonyl)pyrrolidin-3-yl 4-methylbenzenesulfonate
• Synonyms: 1-[(4-Methylphenyl)sulfonyl]-3-pyrrolidinol 3-(4-Methylbenzenesulfonate); 1-Tosyl-3-tosyloxypyrrolidine; 1-Tosyl-3-pyrrolidinol Tosylate

Database IDs

• CAS Number: 131912-34-0
• PubChem SID: 164234697
• PubChem CID: 15020355

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3622618
• LogD (pH = 7.4): 3.3622618
• Log P: 3.3622618
• Molar Refractivity: 99.8521 cm^3
• Polarizability: 40.22578 Å^3
• Polar Surface Area: 80.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Brown Solid