3-hydroxy-2-(thiophene-2-sulfonamido)butanoic acid

• ChemBase ID: 278403
• Molecular Formular: C8H11NO5S2
• Molecular Mass: 265.30664
• Monoisotopic Mass: 265.00786446
• SMILES: S(=O)(=O)(NC(C(=O)O)C(O)C)c1sccc1
• Canonical SMILES: CC(C(C(=O)O)NS(=O)(=O)c1cccs1)O
• InChI: InChI=1S/C8H11NO5S2/c1-5(10)7(8(11)12)9-16(13,14)6-3-2-4-15-6/h2-5,7,9-10H,1H3,(H,11,12)
• InChIKey: XCBFVCXWXPSUMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-(thiophene-2-sulfonamido)butanoic acid
• IUPAC Traditional name: 3-hydroxy-2-(thiophene-2-sulfonamido)butanoic acid
• Synonyms: 3-hydroxy-2-(thiophene-2-sulfonamido)butanoic acid

Database IDs

• MDL Number: MFCD09837000
• PubChem SID: 164334313
• PubChem CID: 16778089

CALCULATED PROPERTIES

• Acid pKa: 3.0957735
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.208942
• LogD (pH = 7.4): -3.311757
• Log P: 0.16580318
• Molar Refractivity: 55.9193 cm^3
• Polarizability: 23.063007 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 0.027

Product Information

• Purity: 95%