N-(4-hydroxyphenyl)-5-methylthiophene-2-sulfonamide

• ChemBase ID: 258133
• Molecular Formular: C11H11NO3S2
• Molecular Mass: 269.33994
• Monoisotopic Mass: 269.01803522
• SMILES: S(=O)(=O)(c1sc(cc1)C)Nc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)NS(=O)(=O)c1ccc(s1)C
• InChI: InChI=1S/C11H11NO3S2/c1-8-2-7-11(16-8)17(14,15)12-9-3-5-10(13)6-4-9/h2-7,12-13H,1H3
• InChIKey: BPUASWFKPAYYIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-hydroxyphenyl)-5-methylthiophene-2-sulfonamide
• IUPAC Traditional name: N-(4-hydroxyphenyl)-5-methylthiophene-2-sulfonamide
• Synonyms: N-(4-hydroxyphenyl)-5-methylthiophene-2-sulfonamide

Database IDs

• MDL Number: MFCD11171855
• PubChem SID: 164314043
• PubChem CID: 28785558

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 2.715652
• LogD (pH = 7.4): 2.0829017
• Log P: 2.7496445
• Molar Refractivity: 66.1931 cm^3
• Polarizability: 26.292887 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 6.532334
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 2.326

Product Information

• Purity: 95%