2-bromo-5-methanesulfonyl-3-nitrothiophene

• ChemBase ID: 246930
• Molecular Formular: C5H4BrNO4S2
• Molecular Mass: 286.12356
• Monoisotopic Mass: 284.87651161
• SMILES: c1(cc(sc1Br)S(=O)(=O)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(sc1Br)S(=O)(=O)C
• InChI: InChI=1S/C5H4BrNO4S2/c1-13(10,11)4-2-3(7(8)9)5(6)12-4/h2H,1H3
• InChIKey: ZTBILLQOENEBFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-methanesulfonyl-3-nitrothiophene
• IUPAC Traditional name: 2-bromo-5-methanesulfonyl-3-nitrothiophene
• Synonyms: 2-bromo-5-methanesulfonyl-3-nitrothiophene

Database IDs

• PubChem SID: 164302840
• PubChem CID: 60207310

CALCULATED PROPERTIES

• Acid pKa: 18.825037
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6347251
• LogD (pH = 7.4): 1.6347251
• Log P: 1.6347251
• Molar Refractivity: 50.4347 cm^3
• Polarizability: 20.318016 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.994

Product Information

• Purity: 95%