5-bromo-4-methylthiophene-2-sulfonamide

• ChemBase ID: 236072
• Molecular Formular: C5H6BrNO2S2
• Molecular Mass: 256.14064
• Monoisotopic Mass: 254.90233244
• SMILES: c1(S(=O)(=O)N)sc(c(c1)C)Br
• Canonical SMILES: Cc1cc(sc1Br)S(=O)(=O)N
• InChI: InChI=1S/C5H6BrNO2S2/c1-3-2-4(10-5(3)6)11(7,8)9/h2H,1H3,(H2,7,8,9)
• InChIKey: DHBGCIHMCCBTPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-methylthiophene-2-sulfonamide
• IUPAC Traditional name: 5-bromo-4-methylthiophene-2-sulfonamide
• Synonyms: 5-bromo-4-methylthiophene-2-sulfonamide

Database IDs

• MDL Number: MFCD22196504
• PubChem SID: 164291982
• PubChem CID: 22019533

CALCULATED PROPERTIES

• Acid pKa: 8.208656
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9731327
• LogD (pH = 7.4): 1.9187938
• Log P: 1.9738845
• Molar Refractivity: 46.3055 cm^3
• Polarizability: 19.235748 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.678

Product Information

• Purity: 95%