4-hydroxy-1-(thiophene-2-sulfonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 39655
• Molecular Formular: C9H11NO5S2
• Molecular Mass: 277.31734
• Monoisotopic Mass: 277.00786446
• SMILES: S(=O)(=O)(N1C(C(=O)O)CC(C1)O)c1sccc1
• Canonical SMILES: OC1CC(N(C1)S(=O)(=O)c1cccs1)C(=O)O
• InChI: InChI=1S/C9H11NO5S2/c11-6-4-7(9(12)13)10(5-6)17(14,15)8-2-1-3-16-8/h1-3,6-7,11H,4-5H2,(H,12,13)
• InChIKey: GPQQYSLEPAAZBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-(thiophene-2-sulfonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1-(thiophene-2-sulfonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 4-Hydroxy-1-(2-thienylsulfonyl)-2-pyrrolidinecarboxylic acid

Database IDs

• MDL Number: MFCD00202702
• PubChem SID: 161002962
• PubChem CID: 2765108

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4195604
• LogD (pH = 7.4): -3.5355134
• Log P: -0.07889391
• Molar Refractivity: 58.9638 cm^3
• Polarizability: 24.176357 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.1322505

PROPERTIES

Physical Property

• Melting Point: 204 - 206 °C; 204-206°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%