1-(4-methylbenzenesulfonyl)pyrrolidin-3-ol

• ChemBase ID: 178785
• Molecular Formular: C11H15NO3S
• Molecular Mass: 241.3067
• Monoisotopic Mass: 241.07726435
• SMILES: C1C(CN(C1)S(=O)(=O)c1ccc(cc1)C)O
• Canonical SMILES: OC1CCN(C1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C11H15NO3S/c1-9-2-4-11(5-3-9)16(14,15)12-7-6-10(13)8-12/h2-5,10,13H,6-8H2,1H3
• InChIKey: GOIRRXGVYYWCGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzenesulfonyl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-(4-methylbenzenesulfonyl)pyrrolidin-3-ol
• Synonyms: 1-[(4-Methylphenyl)sulfonyl]-3-pyrrolidinol; 1-Tosyl-3-pyrrolidinol

Database IDs

• CAS Number: 170456-83-4
• PubChem SID: 164234695
• PubChem CID: 3711915

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.79814994
• LogD (pH = 7.4): 0.79814994
• Log P: 0.79814994
• Molar Refractivity: 61.9094 cm^3
• Polarizability: 24.649334 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.794007

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid