4-nitrothiophene-2-sulfonamide

• ChemBase ID: 273846
• Molecular Formular: C4H4N2O4S2
• Molecular Mass: 208.21556
• Monoisotopic Mass: 207.96124862
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])cs1)N
• Canonical SMILES: [O-][N+](=O)c1csc(c1)S(=O)(=O)N
• InChI: InChI=1S/C4H4N2O4S2/c5-12(9,10)4-1-3(2-11-4)6(7)8/h1-2H,(H2,5,9,10)
• InChIKey: RHRBWSCTTUHORC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18785567
• PubChem SID: 164329756
• PubChem CID: 20215716

CALCULATED PROPERTIES

• Acid pKa: 8.373373
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.46518406
• LogD (pH = 7.4): 0.42705095
• Log P: 0.4656987
• Molar Refractivity: 41.8063 cm^3
• Polarizability: 16.536058 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 0.329

Product Information

• Purity: 95%