4-chlorophenyl 5-chloro-4-nitrothiophene-2-sulfonate

• ChemBase ID: 82694
• Molecular Formular: C10H5Cl2NO5S2
• Molecular Mass: 354.1864
• Monoisotopic Mass: 352.89861963
• SMILES: S(=O)(=O)(c1cc(c(s1)Cl)[N+](=O)[O-])Oc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)OS(=O)(=O)c1sc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C10H5Cl2NO5S2/c11-6-1-3-7(4-2-6)18-20(16,17)9-5-8(13(14)15)10(12)19-9/h1-5H
• InChIKey: NTAAAVAHIMMDPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorophenyl 5-chloro-4-nitrothiophene-2-sulfonate
• IUPAC Traditional name: 4-chlorophenyl 5-chloro-4-nitrothiophene-2-sulfonate
• Synonyms: 4-chlorophenyl 5-chloro-4-nitrothiophene-2-sulphonate

Database IDs

• MDL Number: MFCD00096618
• PubChem SID: 162069813
• PubChem CID: 2778962

CALCULATED PROPERTIES

• Acid pKa: 18.006496
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.450579
• LogD (pH = 7.4): 4.450579
• Log P: 4.450579
• Molar Refractivity: 73.3003 cm^3
• Polarizability: 29.510323 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true