2-hydroxy-4-(thiophene-2-sulfonamido)benzoic acid

• ChemBase ID: 228415
• Molecular Formular: C11H9NO5S2
• Molecular Mass: 299.32286
• Monoisotopic Mass: 298.99221439
• SMILES: S(=O)(=O)(c1sccc1)Nc1cc(c(C(=O)O)cc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1O)NS(=O)(=O)c1cccs1
• InChI: InChI=1S/C11H9NO5S2/c13-9-6-7(3-4-8(9)11(14)15)12-19(16,17)10-2-1-5-18-10/h1-6,12-13H,(H,14,15)
• InChIKey: IGOIDJWJGGCYCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-(thiophene-2-sulfonamido)benzoic acid
• IUPAC Traditional name: 2-hydroxy-4-(thiophene-2-sulfonamido)benzoic acid
• Synonyms: 2-Hydroxy-4-(thiophene-2-sulfonylamino)-benzoic acid

Database IDs

• MDL Number: MFCD02704600
• PubChem SID: 164284325
• PubChem CID: 974604

CALCULATED PROPERTIES

• Acid pKa: 3.212745
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.092062876
• LogD (pH = 7.4): -1.7556343
• Log P: 2.4113667
• Molar Refractivity: 68.393 cm^3
• Polarizability: 26.993076 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.466

Product Information

• Purity: 95%