4-bromo-3-methylthiophene-2-sulfonamide

• ChemBase ID: 239025
• Molecular Formular: C5H6BrNO2S2
• Molecular Mass: 256.14064
• Monoisotopic Mass: 254.90233244
• SMILES: c1(S(=O)(=O)N)c(c(cs1)Br)C
• Canonical SMILES: Brc1csc(c1C)S(=O)(=O)N
• InChI: InChI=1S/C5H6BrNO2S2/c1-3-4(6)2-10-5(3)11(7,8)9/h2H,1H3,(H2,7,8,9)
• InChIKey: ZJXXDZIVNGITTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-methylthiophene-2-sulfonamide
• IUPAC Traditional name: 4-bromo-3-methylthiophene-2-sulfonamide
• Synonyms: 4-bromo-3-methylthiophene-2-sulfonamide

Database IDs

• MDL Number: MFCD22392041
• PubChem SID: 164294935
• PubChem CID: 71756309

CALCULATED PROPERTIES

• Acid pKa: 8.579227
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8075681
• LogD (pH = 7.4): 1.7833209
• Log P: 1.8078885
• Molar Refractivity: 47.1456 cm^3
• Polarizability: 19.205118 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.678

Product Information

• Purity: 95%