2-[4-(thiophene-2-sulfonamido)phenyl]acetic acid

• ChemBase ID: 255174
• Molecular Formular: C12H11NO4S2
• Molecular Mass: 297.35004
• Monoisotopic Mass: 297.01294984
• SMILES: S(=O)(=O)(c1sccc1)Nc1ccc(CC(=O)O)cc1
• Canonical SMILES: OC(=O)Cc1ccc(cc1)NS(=O)(=O)c1cccs1
• InChI: InChI=1S/C12H11NO4S2/c14-11(15)8-9-3-5-10(6-4-9)13-19(16,17)12-2-1-7-18-12/h1-7,13H,8H2,(H,14,15)
• InChIKey: INFQXBZUDAGSHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(thiophene-2-sulfonamido)phenyl]acetic acid
• IUPAC Traditional name: [4-(thiophene-2-sulfonamido)phenyl]acetic acid
• Synonyms: {4-[(thien-2-ylsulfonyl)amino]phenyl}acetic acid

Database IDs

• MDL Number: MFCD09734398
• PubChem SID: 164311084
• PubChem CID: 16787639

CALCULATED PROPERTIES

• Acid pKa: 3.6522577
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.14246857
• LogD (pH = 7.4): -2.0321155
• Log P: 2.0450974
• Molar Refractivity: 70.4635 cm^3
• Polarizability: 28.167315 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.767

Product Information

• Purity: 95%