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

• ChemBase ID: 28441
• Molecular Formular: C9H11NO4S2
• Molecular Mass: 261.31794
• Monoisotopic Mass: 261.01294984
• SMILES: S(=O)(=O)(c1c(C(=O)O)scc1)N1CCCC1
• Canonical SMILES: OC(=O)c1sccc1S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C9H11NO4S2/c11-9(12)8-7(3-6-15-8)16(13,14)10-4-1-2-5-10/h3,6H,1-2,4-5H2,(H,11,12)
• InChIKey: ZEMWQHYHFKHRHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidine-1-sulfonyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-(pyrrolidine-1-sulfonyl)thiophene-2-carboxylic acid
• Synonyms: 3-(Pyrrolidin-1-ylsulfonyl)thiophene-2-carboxylic acid; 3-(1-pyrrolidinylsulfonyl)-2-thiophenecarboxylic acid

Database IDs

• CAS Number: 944895-22-1
• MDL Number: MFCD09455188
• PubChem SID: 160991748
• PubChem CID: 17221104

CALCULATED PROPERTIES

• Acid pKa: 3.0634181
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4015546
• LogD (pH = 7.4): -2.4636714
• Log P: 1.0028905
• Molar Refractivity: 59.6964 cm^3
• Polarizability: 23.463976 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 1.599

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%