N-(4-hydroxyphenyl)-N-methylthiophene-2-sulfonamide

• ChemBase ID: 234367
• Molecular Formular: C11H11NO3S2
• Molecular Mass: 269.33994
• Monoisotopic Mass: 269.01803522
• SMILES: S(=O)(=O)(c1sccc1)N(c1ccc(cc1)O)C
• Canonical SMILES: Oc1ccc(cc1)N(S(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C11H11NO3S2/c1-12(9-4-6-10(13)7-5-9)17(14,15)11-3-2-8-16-11/h2-8,13H,1H3
• InChIKey: WZRRWGOLLGAGPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-hydroxyphenyl)-N-methylthiophene-2-sulfonamide
• IUPAC Traditional name: N-(4-hydroxyphenyl)-N-methylthiophene-2-sulfonamide
• Synonyms: N-(4-hydroxyphenyl)-N-methylthiophene-2-sulfonamide

Database IDs

• MDL Number: MFCD06356462
• PubChem SID: 164290277
• PubChem CID: 2497434

CALCULATED PROPERTIES

• Acid pKa: 9.486857
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3274152
• LogD (pH = 7.4): 2.323938
• Log P: 2.3274598
• Molar Refractivity: 66.0335 cm^3
• Polarizability: 26.368835 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.85

Product Information

• Purity: 95%