4-methoxyphenyl 5-chloro-4-nitrothiophene-2-sulfonate

• ChemBase ID: 82696
• Molecular Formular: C11H8ClNO6S2
• Molecular Mass: 349.76732
• Monoisotopic Mass: 348.94815666
• SMILES: S(=O)(=O)(c1cc(c(s1)Cl)[N+](=O)[O-])Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OS(=O)(=O)c1sc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C11H8ClNO6S2/c1-18-7-2-4-8(5-3-7)19-21(16,17)10-6-9(13(14)15)11(12)20-10/h2-6H,1H3
• InChIKey: YUQNZXMQPJZGMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00096639
• PubChem SID: 162069815
• PubChem CID: 2778965

CALCULATED PROPERTIES

• Acid pKa: 18.00671
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6888633
• LogD (pH = 7.4): 3.6888633
• Log P: 3.6888633
• Molar Refractivity: 74.9587 cm^3
• Polarizability: 30.101942 Å^3
• Polar Surface Area: 98.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true