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

• ChemBase ID: 14587
• Molecular Formular: C9H11NO4S2
• Molecular Mass: 261.31794
• Monoisotopic Mass: 261.01294984
• SMILES: N1(C(CCC1)C(=O)O)S(=O)(=O)c1cccs1
• Canonical SMILES: OC(=O)C1CCCN1S(=O)(=O)c1cccs1
• InChI: InChI=1S/C9H11NO4S2/c11-9(12)7-3-1-5-10(7)16(13,14)8-4-2-6-15-8/h2,4,6-7H,1,3,5H2,(H,11,12)
• InChIKey: NHTQCMVKWAKECO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophene-2-sulfonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(thiophene-2-sulfonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(Thiophene-2-sulfonyl)-pyrrolidine-2-carboxylic acid; 1-(2-Thienylsulfonyl)proline; 1-(thien-2-ylsulfonyl)pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD02625816
• PubChem SID: 160977894
• PubChem CID: 3150908

CALCULATED PROPERTIES

• Acid pKa: 3.1764889
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2305434
• LogD (pH = 7.4): -2.3806837
• Log P: 1.0688037
• Molar Refractivity: 57.6459 cm^3
• Polarizability: 23.475212 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Partition Coefficient: 0.323
• Hydrophobicity(logP): 1.344

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%