4-hydroxy-N-(1,3-thiazol-2-yl)benzene-1-sulfonamide

• ChemBase ID: 244619
• Molecular Formular: C9H8N2O3S2
• Molecular Mass: 256.30142
• Monoisotopic Mass: 255.99763413
• SMILES: S(=O)(=O)(Nc1nccs1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)S(=O)(=O)Nc1nccs1
• InChI: InChI=1S/C9H8N2O3S2/c12-7-1-3-8(4-2-7)16(13,14)11-9-10-5-6-15-9/h1-6,12H,(H,10,11)
• InChIKey: JBACAGZMXLDQCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-(1,3-thiazol-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-hydroxy-N-(1,3-thiazol-2-yl)benzenesulfonamide
• Synonyms: 4-hydroxy-N-(1,3-thiazol-2-yl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11164627
• PubChem SID: 164300529
• PubChem CID: 95285

CALCULATED PROPERTIES

• Acid pKa: 6.8070126
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4818178
• LogD (pH = 7.4): 0.95326054
• Log P: 1.5003886
• Molar Refractivity: 59.5528 cm^3
• Polarizability: 23.691328 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.307

Product Information

• Purity: 95%