2-[5-(pyrrolidine-1-sulfonyl)thiophen-2-yl]acetic acid

• ChemBase ID: 230836
• Molecular Formular: C10H13NO4S2
• Molecular Mass: 275.34452
• Monoisotopic Mass: 275.0285999
• SMILES: S(=O)(=O)(c1sc(CC(=O)O)cc1)N1CCCC1
• Canonical SMILES: OC(=O)Cc1ccc(s1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C10H13NO4S2/c12-9(13)7-8-3-4-10(16-8)17(14,15)11-5-1-2-6-11/h3-4H,1-2,5-7H2,(H,12,13)
• InChIKey: UJACCRCVRARFCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(pyrrolidine-1-sulfonyl)thiophen-2-yl]acetic acid
• IUPAC Traditional name: [5-(pyrrolidine-1-sulfonyl)thiophen-2-yl]acetic acid
• Synonyms: [5-(Pyrrolidine-1-sulfonyl)-thiophen-2-yl]-acetic acid

Database IDs

• MDL Number: MFCD03965262
• PubChem SID: 164286746
• PubChem CID: 2386006

CALCULATED PROPERTIES

• Acid pKa: 3.6583118
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6900225
• LogD (pH = 7.4): -2.1727388
• Log P: 1.1490518
• Molar Refractivity: 62.9077 cm^3
• Polarizability: 25.289597 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262 - 264°C
• Hydrophobicity(logP): 0.964

Product Information

• Purity: 95%