4-nitrothiophene-2-sulfonyl chloride

• ChemBase ID: 259346
• Molecular Formular: C4H2ClNO4S2
• Molecular Mass: 227.64598
• Monoisotopic Mass: 226.91137723
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])cs1)Cl
• Canonical SMILES: [O-][N+](=O)c1csc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C4H2ClNO4S2/c5-12(9,10)4-1-3(2-11-4)6(7)8/h1-2H
• InChIKey: WUMGHGGPZKZYNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrothiophene-2-sulfonyl chloride
• IUPAC Traditional name: 4-nitrothiophene-2-sulfonyl chloride
• Synonyms: 4-nitrothiophene-2-sulfonyl chloride

Database IDs

• MDL Number: MFCD11858024
• PubChem SID: 164315256
• PubChem CID: 17986378

CALCULATED PROPERTIES

• Acid pKa: 17.38832
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8059709
• LogD (pH = 7.4): 1.8059709
• Log P: 1.8059709
• Molar Refractivity: 43.8426 cm^3
• Polarizability: 17.373857 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 48°C
• Hydrophobicity(logP): -0.351

Product Information

• Purity: 95%