4-(pyrrolidine-1-sulfonyl)butanoic acid

• ChemBase ID: 261187
• Molecular Formular: C8H15NO4S
• Molecular Mass: 221.274
• Monoisotopic Mass: 221.07217897
• SMILES: S(=O)(=O)(N1CCCC1)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C8H15NO4S/c10-8(11)4-3-7-14(12,13)9-5-1-2-6-9/h1-7H2,(H,10,11)
• InChIKey: PGJFODMCZUGNGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidine-1-sulfonyl)butanoic acid
• IUPAC Traditional name: 4-(pyrrolidine-1-sulfonyl)butanoic acid
• Synonyms: 4-(pyrrolidine-1-sulfonyl)butanoic acid

Database IDs

• MDL Number: MFCD10012310
• PubChem SID: 164317097
• PubChem CID: 28513434

CALCULATED PROPERTIES

• Acid pKa: 3.9870148
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.048206
• LogD (pH = 7.4): -3.6927242
• Log P: -0.52625346
• Molar Refractivity: 51.0641 cm^3
• Polarizability: 20.704468 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 0.477

Product Information

• Purity: 95%