pyrrolidine-1-sulfonamide

• ChemBase ID: 258436
• Molecular Formular: C4H10N2O2S
• Molecular Mass: 150.1994
• Monoisotopic Mass: 150.04629857
• SMILES: S(=O)(=O)(N1CCCC1)N
• Canonical SMILES: NS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C4H10N2O2S/c5-9(7,8)6-3-1-2-4-6/h1-4H2,(H2,5,7,8)
• InChIKey: LPPOVVJDAVMOET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidine-1-sulfonamide
• IUPAC Traditional name: pyrrolidine-1-sulfonamide
• Synonyms: pyrrolidine-1-sulfonamide

Database IDs

• CAS Number: 4108-88-7
• MDL Number: MFCD11171672
• PubChem SID: 164314346
• PubChem CID: 15707376

CALCULATED PROPERTIES

• Acid pKa: 11.690187
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1381556
• LogD (pH = 7.4): -1.138174
• Log P: -1.1381543
• Molar Refractivity: 34.176 cm^3
• Polarizability: 14.28557 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 0.401

Product Information

• Purity: 95%; 98%