5-nitrothiophene-2-sulfonamide

• ChemBase ID: 261416
• Molecular Formular: C4H4N2O4S2
• Molecular Mass: 208.21556
• Monoisotopic Mass: 207.96124862
• SMILES: S(=O)(=O)(c1sc([N+](=O)[O-])cc1)N
• Canonical SMILES: [O-][N+](=O)c1ccc(s1)S(=O)(=O)N
• InChI: InChI=1S/C4H4N2O4S2/c5-12(9,10)4-2-1-3(11-4)6(7)8/h1-2H,(H2,5,9,10)
• InChIKey: IDJMUFYNVVEAIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00183606
• PubChem SID: 164317326
• PubChem CID: 4162867

CALCULATED PROPERTIES

• Acid pKa: 8.133037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6308001
• LogD (pH = 7.4): 0.56707174
• Log P: 0.6316947
• Molar Refractivity: 40.9662 cm^3
• Polarizability: 16.546053 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.329

Product Information

• Purity: 95%