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

• ChemBase ID: 149399
• Molecular Formular: C11H15NO3S
• Molecular Mass: 241.3067
• Monoisotopic Mass: 241.07726435
• SMILES: Cc1ccc(cc1)S(=O)(=O)N1CC[C@H](C1)O
• Canonical SMILES: O[C@@H]1CCN(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/t10-/m1/s1
• InChIKey: GOIRRXGVYYWCGC-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-(4-methylbenzenesulfonyl)pyrrolidin-3-ol
• IUPAC Traditional name: (3R)-1-(4-methylbenzenesulfonyl)pyrrolidin-3-ol
• Synonyms: N-(para-Tolylsulfonyl)-(R)-3-pyrrolidinol; 1-(p-Tosyl)-(R)-(-)-3-pyrrolidinol; N-(对甲苯磺酰基)-(R)-3-吡咯烷醇; 1-(对甲苯磺酰基)-(R)-(-)-3-吡咯烷醇

Database IDs

• CAS Number: 133034-00-1
• MDL Number: MFCD02683437
• PubChem SID: 162243564; 24877862
• PubChem CID: 16216944

CALCULATED PROPERTIES

• Acid pKa: 14.794007
• 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

PROPERTIES

Physical Property

• Melting Point: 61-65 °C(lit.)
• Optical Rotation: [α]20/D -26.5°, c = 1 in methanol

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C11H15NO3S

DETAILS

Sigma Aldrich - 532150

Packaging
1 g in glass bottle