5-bromo-4-nitrothiophene-2-sulfonamide

• ChemBase ID: 273861
• Molecular Formular: C4H3BrN2O4S2
• Molecular Mass: 287.11162
• Monoisotopic Mass: 285.87176059
• SMILES: c1(cc(S(=O)(=O)N)sc1Br)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(sc1Br)S(=O)(=O)N
• InChI: InChI=1S/C4H3BrN2O4S2/c5-4-2(7(8)9)1-3(12-4)13(6,10)11/h1H,(H2,6,10,11)
• InChIKey: IKBUTKYQEXSXMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838696
• PubChem SID: 164329771
• PubChem CID: 54592950

CALCULATED PROPERTIES

• Acid pKa: 7.7130775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3980995
• LogD (pH = 7.4): 1.2517765
• Log P: 1.4004472
• Molar Refractivity: 48.589 cm^3
• Polarizability: 19.73063 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 1.04

Product Information

• Purity: 95%