2-bromo-4-methanesulfonyl-1H-pyrrole

• ChemBase ID: 281509
• Molecular Formular: C5H6BrNO2S
• Molecular Mass: 224.07564
• Monoisotopic Mass: 222.93026144
• SMILES: c1(S(=O)(=O)C)cc([nH]c1)Br
• Canonical SMILES: Brc1[nH]cc(c1)S(=O)(=O)C
• InChI: InChI=1S/C5H6BrNO2S/c1-10(8,9)4-2-5(6)7-3-4/h2-3,7H,1H3
• InChIKey: UWVHELZMWNLZHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-methanesulfonyl-1H-pyrrole
• IUPAC Traditional name: 2-bromo-4-methanesulfonyl-1H-pyrrole
• Synonyms: 2-bromo-4-(methylsulfonyl)-1H-pyrrole

Database IDs

• MDL Number: MFCD12913293
• PubChem SID: 180667040
• PubChem CID: 45792643

CALCULATED PROPERTIES

• Acid pKa: 9.964343
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.36253223
• LogD (pH = 7.4): 0.36140803
• Log P: 0.3625466
• Molar Refractivity: 42.2252 cm^3
• Polarizability: 17.10938 Å^3
• Polar Surface Area: 49.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.646

Product Information

• Purity: 95%