3-(methoxymethyl)pyrrolidine-1-sulfonamide

• ChemBase ID: 246836
• Molecular Formular: C6H14N2O3S
• Molecular Mass: 194.25196
• Monoisotopic Mass: 194.07251332
• SMILES: S(=O)(=O)(N1CC(CC1)COC)N
• Canonical SMILES: COCC1CCN(C1)S(=O)(=O)N
• InChI: InChI=1S/C6H14N2O3S/c1-11-5-6-2-3-8(4-6)12(7,9)10/h6H,2-5H2,1H3,(H2,7,9,10)
• InChIKey: ZGHRHQYHGQDHPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxymethyl)pyrrolidine-1-sulfonamide
• IUPAC Traditional name: 3-(methoxymethyl)pyrrolidine-1-sulfonamide
• Synonyms: 3-(methoxymethyl)pyrrolidine-1-sulfonamide

Database IDs

• MDL Number: MFCD20364146
• PubChem SID: 164302746
• PubChem CID: 64596834

CALCULATED PROPERTIES

• Acid pKa: 11.412677
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5251774
• LogD (pH = 7.4): -1.5252142
• Log P: -1.5251769
• Molar Refractivity: 45.2287 cm^3
• Polarizability: 18.678053 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.351

Product Information

• Purity: 95%