5-nitrothiophene-3-sulfonyl chloride

• ChemBase ID: 276044
• Molecular Formular: C4H2ClNO4S2
• Molecular Mass: 227.64598
• Monoisotopic Mass: 226.91137723
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])sc1)Cl
• Canonical SMILES: [O-][N+](=O)c1scc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C4H2ClNO4S2/c5-12(9,10)3-1-4(6(7)8)11-2-3/h1-2H
• InChIKey: FLUCEXVDXIPPFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitrothiophene-3-sulfonyl chloride
• IUPAC Traditional name: 5-nitrothiophene-3-sulfonyl chloride
• Synonyms: 5-nitrothiophene-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD19200225
• PubChem SID: 164331954
• PubChem CID: 12472957

CALCULATED PROPERTIES

• Acid pKa: 17.611914
• 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: 17.376724 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.351

Product Information

• Purity: 95%