4-[(1,3-thiazol-2-yl)sulfamoyl]benzoic acid

• ChemBase ID: 239205
• Molecular Formular: C10H8N2O4S2
• Molecular Mass: 284.31152
• Monoisotopic Mass: 283.99254875
• SMILES: S(=O)(=O)(Nc1nccs1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)Nc1nccs1
• InChI: InChI=1S/C10H8N2O4S2/c13-9(14)7-1-3-8(4-2-7)18(15,16)12-10-11-5-6-17-10/h1-6H,(H,11,12)(H,13,14)
• InChIKey: NIMGAAOSOLCXAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1,3-thiazol-2-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-[(1,3-thiazol-2-yl)sulfamoyl]benzoic acid
• Synonyms: 4-[(1,3-thiazol-2-yl)sulfamoyl]benzoic acid

Database IDs

• MDL Number: MFCD07393338
• PubChem SID: 164295115
• PubChem CID: 6463927

CALCULATED PROPERTIES

• Acid pKa: 3.522919
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.52649885
• LogD (pH = 7.4): -2.4297364
• Log P: 1.4615368
• Molar Refractivity: 64.8281 cm^3
• Polarizability: 25.482725 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289 - 291°C
• Hydrophobicity(logP): 1.558

Product Information

• Purity: 95%