1,1,1-trifluoro-N-[(2S)-pyrrolidin-2-ylmethyl]methanesulfonamide

• ChemBase ID: 141490
• Molecular Formular: C6H11F3N2O2S
• Molecular Mass: 232.2239496
• Monoisotopic Mass: 232.04933326
• SMILES: C1C[C@H](NC1)CNS(=O)(=O)C(F)(F)F
• Canonical SMILES: O=S(=O)(C(F)(F)F)NC[C@@H]1CCCN1
• InChI: InChI=1S/C6H11F3N2O2S/c7-6(8,9)14(12,13)11-4-5-2-1-3-10-5/h5,10-11H,1-4H2/t5-/m0/s1
• InChIKey: RIWFUAUXWIEOTK-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-N-[(2S)-pyrrolidin-2-ylmethyl]methanesulfonamide
• IUPAC Traditional name: 1,1,1-trifluoro-N-[(2S)-pyrrolidin-2-ylmethyl]methanesulfonamide
• Synonyms: N-[(2S)-2-Pyrrolidinylmethyl]-trifluoromethanesulfonamide; (S)-1,1,1-Trifluoro-N-(pyrrolidin-2-ylmethyl)methanesulfonamide; N-[(2S)-2-吡咯烷甲基]-三氟甲磺酰胺

Database IDs

• CAS Number: 782495-18-5
• MDL Number: MFCD11656045
• PubChem SID: 162235724
• PubChem CID: 11368252

CALCULATED PROPERTIES

• Acid pKa: 5.9770336
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.77945125
• LogD (pH = 7.4): -0.20174268
• Log P: -0.18798386
• Molar Refractivity: 43.3496 cm^3
• Polarizability: 17.57043 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D +13±1°, c = 1 in methanol

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3263
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3263 8/PG 3

Product Information

• Purity: ≥98.5% (T); 95+%
• Optical Purity: ee: ≥98.5%
• Empirical Formula (Hill Notation): C6H11F3N2O2S

DETAILS

Sigma Aldrich - 689017

Packaging
100, 500 mg in glass bottle