2-bromo-5-methanesulfonylthiophene

• ChemBase ID: 245668
• Molecular Formular: C5H5BrO2S2
• Molecular Mass: 241.126
• Monoisotopic Mass: 239.8914334
• SMILES: c1(S(=O)(=O)C)sc(cc1)Br
• Canonical SMILES: Brc1ccc(s1)S(=O)(=O)C
• InChI: InChI=1S/C5H5BrO2S2/c1-10(7,8)5-3-2-4(6)9-5/h2-3H,1H3
• InChIKey: UXQCEWGVFVQJAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-methanesulfonylthiophene
• IUPAC Traditional name: 2-bromo-5-methanesulfonylthiophene
• Synonyms: 2-bromo-5-methanesulfonylthiophene

Database IDs

• MDL Number: MFCD08065556
• PubChem SID: 164301578
• PubChem CID: 17390281

CALCULATED PROPERTIES

• Acid pKa: 19.454351
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6947409
• LogD (pH = 7.4): 1.6947409
• Log P: 1.6947409
• Molar Refractivity: 43.11 cm^3
• Polarizability: 18.131945 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.277

Product Information

• Purity: 95%