3-chloro-2-nitro-4-(propane-2-sulfonyl)thiophene

• ChemBase ID: 82525
• Molecular Formular: C7H8ClNO4S2
• Molecular Mass: 269.72572
• Monoisotopic Mass: 268.95832742
• SMILES: S(=O)(=O)(c1csc(c1Cl)[N+](=O)[O-])C(C)C
• Canonical SMILES: [O-][N+](=O)c1scc(c1Cl)S(=O)(=O)C(C)C
• InChI: InChI=1S/C7H8ClNO4S2/c1-4(2)15(12,13)5-3-14-7(6(5)8)9(10)11/h3-4H,1-2H3
• InChIKey: FTDPAZSOQUKUQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-nitro-4-(propane-2-sulfonyl)thiophene
• IUPAC Traditional name: 3-chloro-2-nitro-4-(propane-2-sulfonyl)thiophene
• Synonyms: 3-chloro-4-(isopropylsulphonyl)-2-nitrothiophene

Database IDs

• MDL Number: MFCD00104510
• PubChem SID: 162069644
• PubChem CID: 2778694

CALCULATED PROPERTIES

• Acid pKa: 17.23674
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3817825
• LogD (pH = 7.4): 2.3817825
• Log P: 2.3817825
• Molar Refractivity: 57.4582 cm^3
• Polarizability: 22.801512 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true